CID 52925277

Ps(15:1(9z)/16:0)

Structural Information

Molecular Formula
C37H70NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C37H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,33-34H,3-11,13,15-32,38H2,1-2H3,(H,41,42)(H,43,44)/b14-12-/t33-,34+/m1/s1
InChIKey
HOVCLLNNPXUQDQ-XDARUZFOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.47375 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.48103 270.7
[M+Na]+ 742.46297 273.4
[M-H]- 718.46647 267.0
[M+NH4]+ 737.50757 277.7
[M+K]+ 758.43691 274.3
[M+H-H2O]+ 702.47101 261.1
[M+HCOO]- 764.47195 265.7
[M+CH3COO]- 778.48760 281.0
[M+Na-2H]- 740.44842 250.8
[M]+ 719.47320 267.4
[M]- 719.47430 267.4
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.