CID 168010316

Galeapeptin gp767

Structural Information

Molecular Formula
C39H57N7O9
SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C39H57N7O9/c1-21(2)17-30(36(51)43-25(7)39(54)55)45-37(52)31(18-22(3)4)46-38(53)32(20-26-11-9-8-10-12-26)44-34(49)24(6)41-33(48)23(5)42-35(50)29(40)19-27-13-15-28(47)16-14-27/h8-16,21-25,29-32,47H,17-20,40H2,1-7H3,(H,41,48)(H,42,50)(H,43,51)(H,44,49)(H,45,52)(H,46,53)(H,54,55)
InChIKey
LSQKNRHPSZKHIH-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.42175 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.42903 276.8
[M+Na]+ 790.41097 275.9
[M-H]- 766.41447 283.6
[M+NH4]+ 785.45557 280.4
[M+K]+ 806.38491 270.2
[M+H-H2O]+ 750.41901 253.8
[M+HCOO]- 812.41995 280.7
[M+CH3COO]- 826.43560 310.1
[M+Na-2H]- 788.39642 316.9
[M]+ 767.42120 323.0
[M]- 767.42230 323.0
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.