CID 134812414

Okoda-ps

Structural Information

Molecular Formula
C36H62NO12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C36H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(40)46-28-32(29-47-50(44,45)48-30-33(37)36(42)43)49-35(41)26-21-18-15-16-19-23-31(39)24-22-27-38/h9-10,22,24,27,32-33H,2-8,11-21,23,25-26,28-30,37H2,1H3,(H,42,43)(H,44,45)/b10-9-,24-22+/t32-,33+/m1/s1
InChIKey
GAHCNNRURRLORZ-FIXOGRQRSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(E)-9,12-dioxododec-10-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.40094 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.40822 269.8
[M+Na]+ 754.39016 273.8
[M-H]- 730.39366 271.4
[M+NH4]+ 749.43476 280.8
[M+K]+ 770.36410 273.4
[M+H-H2O]+ 714.39820 261.3
[M+HCOO]- 776.39914 264.9
[M+CH3COO]- 790.41479 280.2
[M+Na-2H]- 752.37561 251.5
[M]+ 731.40039 268.1
[M]- 731.40149 268.1
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.