CID 168432228

Chebi:195489

Structural Information

Molecular Formula
C29H51O12P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,22,24-30,32-36H,2-5,8,11,14-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-/t22-,24?,25-,26+,27-,28-,29?/m1/s1
InChIKey
NXMTUWJGAHZQDK-RNQMZIRVSA-N
Compound name
[(2R)-1-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3118 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.31908 241.4
[M+Na]+ 645.30102 237.8
[M-H]- 621.30452 237.1
[M+NH4]+ 640.34562 236.8
[M+K]+ 661.27496 234.6
[M+H-H2O]+ 605.30906 227.2
[M+HCOO]- 667.31000 247.8
[M+CH3COO]- 681.32565 251.5
[M+Na-2H]- 643.28647 219.6
[M]+ 622.31125 233.7
[M]- 622.31235 233.7
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.