CID 52926196

Ps(p-16:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C40H72NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[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/C40H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,31,33,37-38H,3-4,6,8-10,12,14-16,18,20-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,19-17-,33-31-/t37-,38+/m1/s1
InChIKey
HIAPNMLQHCEDGR-UJWUCISSSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.49445 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.50173 272.6
[M+Na]+ 764.48367 276.1
[M-H]- 740.48717 267.4
[M+NH4]+ 759.52827 278.0
[M+K]+ 780.45761 276.9
[M+H-H2O]+ 724.49171 262.2
[M+HCOO]- 786.49265 270.8
[M+CH3COO]- 800.50830 284.3
[M+Na-2H]- 762.46912 252.4
[M]+ 741.49390 268.3
[M]- 741.49500 268.3
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.