CID 56842387

85098-97-1

Structural Information

Molecular Formula
C30H46O9
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O)O
InChI
InChI=1S/C30H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)38-21-24(31)22-39-30(37)25-19-18-23(28(33)34)20-26(25)29(35)36/h18-20,24,31H,2-17,21-22H2,1H3,(H,33,34)(H,35,36)
InChIKey
FYBRATJWVPMOTD-UHFFFAOYSA-N
Compound name
4-(2-hydroxy-3-octadecanoyloxypropoxy)carbonylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3142 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.321476 223.2
[M+Na]+ 573.303418 229.0
[M-H]- 549.306924 219.6
[M+NH4]+ 568.348023 228.3
[M+K]+ 589.277358 225.0
[M+H-H2O]+ 533.311460 225.0
[M+HCOO]- 595.312401 226.9
[M+CH3COO]- 609.328051 246.7
[M+Na-2H]- 571.288866 210.8
[M]+ 550.31365142 221.3
[M]- 550.31474858 221.3
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.