CID 497054

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

Structural Information

Molecular Formula
C32H52N10O8
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@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C32H52N10O8/c1-8-17(4)26(32(50)37-18(5)27(33)45)41-30(48)23-10-9-11-42(23)24(44)14-35-28(46)19(6)38-29(47)22(12-21-13-34-15-36-21)40-31(49)25(16(2)3)39-20(7)43/h13,15-19,22-23,25-26H,8-12,14H2,1-7H3,(H2,33,45)(H,34,36)(H,35,46)(H,37,50)(H,38,47)(H,39,43)(H,40,49)(H,41,48)/t17-,18-,19-,22-,23-,25-,26-/m0/s1
InChIKey
WNYJDCFTKYZIGA-FSRVMVPXSA-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,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

704.397 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.40428 260.7
[M+Na]+ 727.38622 257.9
[M-H]- 703.38972 262.4
[M+NH4]+ 722.43082 262.1
[M+K]+ 743.36016 258.0
[M+H-H2O]+ 687.39426 237.5
[M+HCOO]- 749.39520 262.5
[M+CH3COO]- 763.41085 296.3
[M+Na-2H]- 725.37167 285.8
[M]+ 704.39645 297.6
[M]- 704.39755 297.6
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.