CID 101837495

(2s,3s,4s)-5-(4-but-2-ynoxyphenyl)-2-hydroxy-3-[(e)-9-oxohexadec-1-enyl]pentane-1,2,4-tricarboxylic acid

Structural Information

Molecular Formula
C34H48O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H](CC1=CC=C(C=C1)OCC#CC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C34H48O9/c1-3-5-7-10-13-16-27(35)17-14-11-8-9-12-15-18-30(34(42,33(40)41)25-31(36)37)29(32(38)39)24-26-19-21-28(22-20-26)43-23-6-4-2/h15,18-22,29-30,42H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)/b18-15+/t29-,30-,34-/m0/s1
InChIKey
XQPJMZTYCIBZTB-UIWDEBCHSA-N
Compound name
(2S,3S,4S)-5-(4-but-2-ynoxyphenyl)-2-hydroxy-3-[(E)-9-oxohexadec-1-enyl]pentane-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.32983 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.33711 234.7
[M+Na]+ 623.31905 239.4
[M-H]- 599.32255 233.7
[M+NH4]+ 618.36365 240.1
[M+K]+ 639.29299 238.5
[M+H-H2O]+ 583.32709 234.1
[M+HCOO]- 645.32803 234.9
[M+CH3COO]- 659.34368 253.9
[M+Na-2H]- 621.30450 224.1
[M]+ 600.32928 233.7
[M]- 600.33038 233.7
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.