CID 10051843

1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-)

Structural Information

Molecular Formula
C19H38O11P2
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
InChIKey
MBDSUZSCJLRKPC-QGZVFWFLSA-N
Compound name
[(2R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

86
Patents

504.18893 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.19621 220.4
[M+Na]+ 527.17815 221.1
[M-H]- 503.18165 219.9
[M+NH4]+ 522.22275 226.6
[M+K]+ 543.15209 215.9
[M+H-H2O]+ 487.18619 203.5
[M+HCOO]- 549.18713 228.5
[M+CH3COO]- 563.20278 233.3
[M+Na-2H]- 525.16360 203.1
[M]+ 504.18838 218.6
[M]- 504.18948 218.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe