CID 134823903

Chebi:143087

Structural Information

Molecular Formula
C42H80NO11P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC1C(O1)CCCCCCCC
InChI
InChI=1S/C42H80NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-40(44)50-33-36(34-51-55(48,49)52-35-37(43)42(46)47)53-41(45)32-28-24-20-22-26-30-39-38(54-39)29-25-21-10-8-6-4-2/h36-39H,3-35,43H2,1-2H3,(H,46,47)(H,48,49)/t36-,37+,38?,39?/m1/s1
InChIKey
FWUHPCJHRCUGCZ-CUFWPVFCSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[8-(3-octyloxiran-2-yl)octanoyloxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.5469 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.55418 287.4
[M+Na]+ 828.53612 291.4
[M-H]- 804.53962 282.7
[M+NH4]+ 823.58072 295.9
[M+K]+ 844.51006 293.3
[M+H-H2O]+ 788.54416 281.0
[M+HCOO]- 850.54510 286.9
[M+CH3COO]- 864.56075 295.8
[M+Na-2H]- 826.52157 267.8
[M]+ 805.54635 292.9
[M]- 805.54745 292.9
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.