CID 492245

Ac-d-ser-d-leu-d-val-d-iled-arg-gly-d-val-d-ile-d-val

Structural Information

Molecular Formula
C46H84N12O11
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](C=O)C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)C
InChI
InChI=1S/C46H84N12O11/c1-14-27(11)37(58-43(67)36(26(9)10)56-40(64)31(19-23(3)4)53-41(65)33(22-60)51-29(13)61)44(68)52-30(17-16-18-49-46(47)48)39(63)50-20-34(62)55-35(25(7)8)42(66)57-38(28(12)15-2)45(69)54-32(21-59)24(5)6/h21,23-28,30-33,35-38,60H,14-20,22H2,1-13H3,(H,50,63)(H,51,61)(H,52,68)(H,53,65)(H,54,69)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H4,47,48,49)/t27-,28-,30+,31-,32+,33-,35-,36-,37-,38-/m1/s1
InChIKey
IKNRKSQARDTSCT-PGECZCBLSA-N
Compound name
(2R,3R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2R)-3-methyl-1-[[(2R,3R)-3-methyl-1-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.63824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.64552 319.5
[M+Na]+ 1003.6275 309.6
[M-H]- 979.63096 327.5
[M+NH4]+ 998.67206 320.0
[M+K]+ 1019.6014 307.8
[M+H-H2O]+ 963.63550 295.6
[M+HCOO]- 1025.6364 318.9
[M+CH3COO]- 1039.6521 319.9
[M+Na-2H]- 1001.6129 366.4
[M]+ 980.63769 356.3
[M]- 980.63879 356.3
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.