CID 131819924

Ps(22:1(13z)/22:1(13z))

Structural Information

Molecular Formula
C50H94NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46-47H,3-16,21-45,51H2,1-2H3,(H,54,55)(H,56,57)/b19-17-,20-18-/t46-,47+/m1/s1
InChIKey
CDSNLLWRUZIGDZ-HTBRLBQXSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(Z)-docos-13-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

899.66156 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.66884 309.0
[M+Na]+ 922.65078 310.1
[M-H]- 898.65428 301.2
[M+NH4]+ 917.69538 316.3
[M+K]+ 938.62472 315.9
[M+H-H2O]+ 882.65882 298.3
[M+HCOO]- 944.65976 299.9
[M+CH3COO]- 958.67541 313.1
[M+Na-2H]- 920.63623 284.7
[M]+ 899.66101 307.6
[M]- 899.66211 307.6
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

patents stripe