CID 52926119

Ps(o-18:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C42H78NO9P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40H,3-5,7,9-11,13,15-17,19,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,14-12-,20-18-/t39-,40+/m1/s1
InChIKey
GTJROOJMUSPHPA-YQCNTNRBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.54144 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.54872 281.0
[M+Na]+ 794.53066 283.5
[M-H]- 770.53416 274.2
[M+NH4]+ 789.57526 286.0
[M+K]+ 810.50460 285.6
[M+H-H2O]+ 754.53870 270.3
[M+HCOO]- 816.53964 277.5
[M+CH3COO]- 830.55529 290.7
[M+Na-2H]- 792.51611 259.5
[M]+ 771.54089 277.1
[M]- 771.54199 277.1
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.