CID 25084008

Arg-gly-gly-ser-val-val-ile-val-gly-arg-ile-ile-leu-ser-gly-arg-lys

Structural Information

Molecular Formula
C77H143N27O20
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C77H143N27O20/c1-15-42(12)59(71(120)97-49(31-38(4)5)66(115)98-50(36-105)63(112)91-34-54(109)93-46(25-21-29-87-76(82)83)64(113)96-48(74(123)124)24-18-19-27-78)104-73(122)60(43(13)16-2)102-65(114)47(26-22-30-88-77(84)85)94-55(110)35-92-68(117)56(39(6)7)100-72(121)61(44(14)17-3)103-70(119)58(41(10)11)101-69(118)57(40(8)9)99-67(116)51(37-106)95-53(108)33-89-52(107)32-90-62(111)45(79)23-20-28-86-75(80)81/h38-51,56-61,105-106H,15-37,78-79H2,1-14H3,(H,89,107)(H,90,111)(H,91,112)(H,92,117)(H,93,109)(H,94,110)(H,95,108)(H,96,113)(H,97,120)(H,98,115)(H,99,116)(H,100,121)(H,101,118)(H,102,114)(H,103,119)(H,104,122)(H,123,124)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-,57-,58-,59-,60-,61-/m0/s1
InChIKey
RKXHVFJDZIRKBP-UKWUQUOFSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1766.1002 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1767.1075 399.3
[M+Na]+ 1789.0894 374.3
[M-H]- 1765.0929 401.1
[M+NH4]+ 1784.1340 387.1
[M+K]+ 1805.0634 378.8
[M+H-H2O]+ 1749.0975 370.2
[M+HCOO]- 1811.0984 382.6
[M+CH3COO]- 1825.1141 380.3
[M+Na-2H]- 1787.0749 428.1
[M]+ 1766.0997 349.1
[M]- 1766.1007 349.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.