CID 5493628

Ac-val-his-2-aib-gly-pro-ile-ala-nh2

Structural Information

Molecular Formula
C31H52N10O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C31H52N10O7/c1-8-17(4)24(29(47)37-18(5)25(33)43)39-27(45)21-10-9-11-41(21)22(42)14-35-30(48)31(6,7)40-26(44)20(12-19-13-34-15-36-19)38-28(46)23(32)16(2)3/h13,15-18,20-21,23-24H,8-12,14,32H2,1-7H3,(H2,33,43)(H,34,36)(H,35,48)(H,37,47)(H,38,46)(H,39,45)(H,40,44)/t17-,18-,20-,21-,23-,24-/m0/s1
InChIKey
KYNZXZLZGXNMHL-BKQNDSSNSA-N
Compound name
(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]acetyl]-N-[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.40204 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.40932 252.2
[M+Na]+ 699.39126 250.9
[M-H]- 675.39476 252.9
[M+NH4]+ 694.43586 253.8
[M+K]+ 715.36520 251.0
[M+H-H2O]+ 659.39930 229.3
[M+HCOO]- 721.40024 254.5
[M+CH3COO]- 735.41589 291.4
[M+Na-2H]- 697.37671 276.4
[M]+ 676.40149 287.2
[M]- 676.40259 287.2
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.