CID 131819806

Ps(20:0/24:1(15z))

Structural Information

Molecular Formula
C50H96NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C50H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,46-47H,3-16,18,20-45,51H2,1-2H3,(H,54,55)(H,56,57)/b19-17-/t46-,47+/m1/s1
InChIKey
ZRDKIXPDXYCJAV-WCJXXEFTSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.6772 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.68448 311.2
[M+Na]+ 924.66642 311.7
[M-H]- 900.66992 302.6
[M+NH4]+ 919.71102 318.1
[M+K]+ 940.64036 318.0
[M+H-H2O]+ 884.67446 300.4
[M+HCOO]- 946.67540 301.2
[M+CH3COO]- 960.69105 314.2
[M+Na-2H]- 922.65187 286.4
[M]+ 901.67665 310.0
[M]- 901.67775 310.0
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.