CID 52926212

Ps(p-18:0/14:0)

Structural Information

Molecular Formula
C38H74NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C38H74NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h29,31,35-36H,3-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b31-29-/t35-,36+/m1/s1
InChIKey
YORGPZAOODGUKY-BLNDPPDNSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-1-enoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.51013 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.51741 272.6
[M+Na]+ 742.49935 274.6
[M-H]- 718.50285 265.7
[M+NH4]+ 737.54395 277.0
[M+K]+ 758.47329 275.9
[M+H-H2O]+ 702.50739 262.2
[M+HCOO]- 764.50833 268.9
[M+CH3COO]- 778.52398 282.5
[M+Na-2H]- 740.48480 251.6
[M]+ 719.50958 268.6
[M]- 719.51068 268.6
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

No patent data available for this compound.