CID 497059

Ac-val-his-ala-gly-pro-val-ala-nh2

Structural Information

Molecular Formula
C32H51N9O8
SMILES
C[C@@H](C(=O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C32H51N9O8/c1-16(2)26(38-21(8)43)32(49)39-23(12-22-13-33-15-35-22)29(46)37-19(6)28(45)34-14-25(44)41-11-9-10-24(41)30(47)40-27(17(3)4)31(48)36-18(5)20(7)42/h13,15-19,23-24,26-27H,9-12,14H2,1-8H3,(H,33,35)(H,34,45)(H,36,48)(H,37,46)(H,38,43)(H,39,49)(H,40,47)/t18-,19-,23-,24-,26-,27-/m0/s1
InChIKey
DOUROZBJKIYRGG-YVTBCLTRSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.38605 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.39333 255.9
[M+Na]+ 712.37527 253.8
[M-H]- 688.37877 258.0
[M+NH4]+ 707.41987 257.6
[M+K]+ 728.34921 252.2
[M+H-H2O]+ 672.38331 233.0
[M+HCOO]- 734.38425 258.2
[M+CH3COO]- 748.39990 291.4
[M+Na-2H]- 710.36072 279.6
[M]+ 689.38550 292.8
[M]- 689.38660 292.8
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.