CID 476700

Rqnypivq

Structural Information

Molecular Formula
C45H72N14O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C45H72N14O13/c1-5-23(4)36(42(69)57-35(22(2)3)41(68)54-28(44(71)72)15-17-33(48)62)58-40(67)31-9-7-19-59(31)43(70)30(20-24-10-12-25(60)13-11-24)56-39(66)29(21-34(49)63)55-38(65)27(14-16-32(47)61)53-37(64)26(46)8-6-18-52-45(50)51/h10-13,22-23,26-31,35-36,60H,5-9,14-21,46H2,1-4H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,53,64)(H,54,68)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,71,72)(H4,50,51,52)/t23-,26-,27-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
REZVKRDFMVVIEV-RDSACFBTSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1016.54034 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5476 315.6
[M+Na]+ 1039.5296 304.8
[M-H]- 1015.5331 321.6
[M+NH4]+ 1034.5742 314.9
[M+K]+ 1055.5035 309.7
[M+H-H2O]+ 999.53760 289.2
[M+HCOO]- 1061.5385 313.6
[M+CH3COO]- 1075.5542 314.6
[M+Na-2H]- 1037.5150 358.3
[M]+ 1016.5398 343.9
[M]- 1016.5409 343.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.