CID 168010323

Galeapeptin gp828

Structural Information

Molecular Formula
C42H68N8O9
SMILES
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(C)N
InChI
InChI=1S/C42H68N8O9/c1-22(2)19-29(36(52)47-31(21-28-15-12-11-13-16-28)41(57)50-18-14-17-32(50)38(54)44-27(10)42(58)59)46-39(55)33(24(5)6)49-40(56)34(25(7)8)48-37(53)30(20-23(3)4)45-35(51)26(9)43/h11-13,15-16,22-27,29-34H,14,17-21,43H2,1-10H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)(H,49,56)(H,58,59)
InChIKey
MTYSRRFOIRFBQA-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.5109 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.51818 289.2
[M+Na]+ 851.50012 286.3
[M-H]- 827.50362 296.7
[M+NH4]+ 846.54472 292.2
[M+K]+ 867.47406 282.5
[M+H-H2O]+ 811.50816 265.3
[M+HCOO]- 873.50910 292.1
[M+CH3COO]- 887.52475 321.3
[M+Na-2H]- 849.48557 326.0
[M]+ 828.51035 335.1
[M]- 828.51145 335.1
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.