CID 497062

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

Structural Information

Molecular Formula
C30H48N10O8
SMILES
C[C@@H](C(=O)N)NC(=O)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/C30H48N10O8/c1-15(2)23(37-18(5)41)28(47)38-20(11-19-12-32-14-34-19)26(45)35-17(4)25(44)33-13-22(42)40-10-8-9-21(40)27(46)39-30(6,7)29(48)36-16(3)24(31)43/h12,14-17,20-21,23H,8-11,13H2,1-7H3,(H2,31,43)(H,32,34)(H,33,44)(H,35,45)(H,36,48)(H,37,41)(H,38,47)(H,39,46)/t16-,17-,20-,21-,23-/m0/s1
InChIKey
FXXVHTJXIJHJNZ-VNTSLDCZSA-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-[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.36566 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.37294 248.6
[M+Na]+ 699.35488 246.6
[M-H]- 675.35838 249.3
[M+NH4]+ 694.39948 249.9
[M+K]+ 715.32882 246.7
[M+H-H2O]+ 659.36292 225.7
[M+HCOO]- 721.36386 250.7
[M+CH3COO]- 735.37951 290.0
[M+Na-2H]- 697.34033 272.4
[M]+ 676.36511 282.1
[M]- 676.36621 282.1
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.