CID 101683947

1,2,3-propanetricarboxylic acid, 1-[13-(acetylamino)-5,10,12-trihydroxy-3-methyl-1-(2-methyl-1-oxohexyl)tetradecyl] ester

Structural Information

Molecular Formula
C30H53NO11
SMILES
CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(C(C)NC(=O)C)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41)
InChIKey
QROJNSDGLZKJGS-UHFFFAOYSA-N
Compound name
2-[2-(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.3619 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.36918 240.5
[M+Na]+ 626.35112 245.5
[M-H]- 602.35462 247.7
[M+NH4]+ 621.39572 252.5
[M+K]+ 642.32506 248.3
[M+H-H2O]+ 586.35916 241.5
[M+HCOO]- 648.36010 214.2
[M+CH3COO]- 662.37575 259.6
[M+Na-2H]- 624.33657 228.9
[M]+ 603.36135 236.6
[M]- 603.36245 236.6
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.