CID 134812369

Oa-pe

Structural Information

Molecular Formula
C32H60NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C32H60NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(36)40-27-29(28-42-44(38,39)41-26-25-33)43-32(37)24-21-18-15-16-19-22-30(34)35/h9-10,29H,2-8,11-28,33H2,1H3,(H,34,35)(H,38,39)/b10-9-/t29-/m1/s1
InChIKey
KHCDOGCXPPEYDV-MQGJRLHQSA-N
Compound name
9-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3955 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.40278 254.8
[M+Na]+ 672.38472 257.9
[M-H]- 648.38822 251.6
[M+NH4]+ 667.42932 260.4
[M+K]+ 688.35866 256.2
[M+H-H2O]+ 632.39276 245.2
[M+HCOO]- 694.39370 254.3
[M+CH3COO]- 708.40935 266.9
[M+Na-2H]- 670.37017 236.3
[M]+ 649.39495 250.7
[M]- 649.39605 250.7
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.