CID 137333881

Chebi:143088

Structural Information

Molecular Formula
C42H82NO11P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC(CCCCCCCC)O
InChI
InChI=1S/C42H82NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-24-28-32-40(45)51-34-38(35-52-55(49,50)53-36-39(43)42(47)48)54-41(46)33-29-25-21-20-23-27-31-37(44)30-26-22-10-8-6-4-2/h37-39,44H,3-36,43H2,1-2H3,(H,47,48)(H,49,50)/t37?,38-,39+/m1/s1
InChIKey
QOQYXRDZQGUBRY-UTIJYACASA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-(10-hydroxyoctadecanoyloxy)-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.56256 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.56984 290.2
[M+Na]+ 830.55178 290.4
[M-H]- 806.55528 285.3
[M+NH4]+ 825.59638 296.8
[M+K]+ 846.52572 294.3
[M+H-H2O]+ 790.55982 279.6
[M+HCOO]- 852.56076 278.1
[M+CH3COO]- 866.57641 295.5
[M+Na-2H]- 828.53723 267.4
[M]+ 807.56201 287.8
[M]- 807.56311 287.8
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.