CID 56936311

1-dodecanoyl-2-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C35H62O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C35H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,33,36H,3-10,12,14,17,20-32H2,1-2H3/b13-11-,16-15-,19-18-/t33-/m0/s1
InChIKey
SUQRBKXXQNFNOV-QPXDZMGPSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.4597 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.46698 246.5
[M+Na]+ 585.44892 253.0
[M-H]- 561.45242 235.1
[M+NH4]+ 580.49352 249.4
[M+K]+ 601.42286 252.8
[M+H-H2O]+ 545.45696 246.9
[M+HCOO]- 607.45790 251.3
[M+CH3COO]- 621.47355 254.5
[M+Na-2H]- 583.43437 232.0
[M]+ 562.45915 245.5
[M]- 562.46025 245.5
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.