CID 52928965

Pa(18:3(6z,9z,12z)/17:0)

Structural Information

Molecular Formula
C38H69O8P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,36H,3-10,12,14-16,18,20-21,23,25-35H2,1-2H3,(H2,41,42,43)/b13-11-,19-17-,24-22-/t36-/m1/s1
InChIKey
IBJIXNVNGWKGRV-BQPRNTKWSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.473 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.48028 265.2
[M+Na]+ 707.46222 267.6
[M-H]- 683.46572 256.2
[M+NH4]+ 702.50682 270.0
[M+K]+ 723.43616 268.8
[M+H-H2O]+ 667.47026 255.7
[M+HCOO]- 729.47120 268.6
[M+CH3COO]- 743.48685 272.2
[M+Na-2H]- 705.44767 245.4
[M]+ 684.47245 263.0
[M]- 684.47355 263.0
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.