CID 56936397

1-(6z,9z,12z,15z-octadecatetraenoyl)-2-heptadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C38H66O5
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H66O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,36,39H,3-4,6,8-10,12,14-16,18,20-21,23,25-35H2,1-2H3/b7-5-,13-11-,19-17-,24-22-/t36-/m0/s1
InChIKey
ABLFRHUJEDHIAW-FSWARXEZSA-N
Compound name
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.491 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.49828 254.6
[M+Na]+ 625.48022 261.2
[M-H]- 601.48372 243.0
[M+NH4]+ 620.52482 257.8
[M+K]+ 641.45416 261.8
[M+H-H2O]+ 585.48826 254.8
[M+HCOO]- 647.48920 259.1
[M+CH3COO]- 661.50485 261.7
[M+Na-2H]- 623.46567 239.4
[M]+ 602.49045 253.3
[M]- 602.49155 253.3
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.