CID 52929530

Pa(12:0/18:1(9z))

Structural Information

Molecular Formula
C33H63O8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/b16-15-/t31-/m1/s1
InChIKey
USISMMHLWIDRBP-AHVPQQLLSA-N
Compound name
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.4261 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43338 252.4
[M+Na]+ 641.41532 254.5
[M-H]- 617.41882 243.7
[M+NH4]+ 636.45992 256.6
[M+K]+ 657.38926 254.6
[M+H-H2O]+ 601.42336 243.4
[M+HCOO]- 663.42430 256.1
[M+CH3COO]- 677.43995 261.0
[M+Na-2H]- 639.40077 233.7
[M]+ 618.42555 250.4
[M]- 618.42665 250.4
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.