CID 168010320

Galeapeptin gp729

Structural Information

Molecular Formula
C37H59N7O8
SMILES
CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)N
InChI
InChI=1S/C37H59N7O8/c1-20(2)17-26(31(45)39-24(8)37(51)52)40-33(47)28(19-25-13-10-9-11-14-25)41-32(46)27(18-21(3)4)42-35(49)30(22(5)6)43-34(48)29-15-12-16-44(29)36(50)23(7)38/h9-11,13-14,20-24,26-30H,12,15-19,38H2,1-8H3,(H,39,45)(H,40,47)(H,41,46)(H,42,49)(H,43,48)(H,51,52)
InChIKey
MNDVCLHXEUOUAG-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.4425 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.44978 268.8
[M+Na]+ 752.43172 267.7
[M-H]- 728.43522 274.4
[M+NH4]+ 747.47632 271.9
[M+K]+ 768.40566 263.9
[M+H-H2O]+ 712.43976 246.1
[M+HCOO]- 774.44070 272.4
[M+CH3COO]- 788.45635 302.1
[M+Na-2H]- 750.41717 302.4
[M]+ 729.44195 311.9
[M]- 729.44305 311.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.