CID 52926201

Ps(p-16:0/20:1(11z))

Structural Information

Molecular Formula
C42H80NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,33,35,39-40H,3-16,18,20-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b19-17-,35-33-/t39-,40+/m1/s1
InChIKey
ILLKASFMICNPBY-SRFHENADSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.55707 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.56435 283.2
[M+Na]+ 796.54629 285.1
[M-H]- 772.54979 275.5
[M+NH4]+ 791.59089 287.8
[M+K]+ 812.52023 287.6
[M+H-H2O]+ 756.55433 272.4
[M+HCOO]- 818.55527 278.8
[M+CH3COO]- 832.57092 291.9
[M+Na-2H]- 794.53174 261.1
[M]+ 773.55652 279.4
[M]- 773.55762 279.4
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.