CID 52926219

Ps(p-18:0/17:1(9z))

Structural Information

Molecular Formula
C41H78NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C41H78NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,32,34,38-39H,3-15,17,19-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b18-16-,34-32-/t38-,39+/m1/s1
InChIKey
HENYYOOISBZJSF-ZXDUGIJDSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.54144 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.54872 280.0
[M+Na]+ 782.53066 282.1
[M-H]- 758.53416 272.7
[M+NH4]+ 777.57526 284.7
[M+K]+ 798.50460 284.2
[M+H-H2O]+ 742.53870 269.3
[M+HCOO]- 804.53964 276.0
[M+CH3COO]- 818.55529 289.2
[M+Na-2H]- 780.51611 258.3
[M]+ 759.54089 276.1
[M]- 759.54199 276.1
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.