CID 134812469

Pg-pg

Structural Information

Molecular Formula
C27H51O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(=O)O
InChI
InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(32)36-21-24(39-27(33)18-15-16-25(30)31)22-38-40(34,35)37-20-23(29)19-28/h23-24,28-29H,2-22H2,1H3,(H,30,31)(H,34,35)/t23-,24+/m0/s1
InChIKey
ORHWXQWRFVXVMR-BJKOFHAPSA-N
Compound name
5-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3118 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31908 245.2
[M+Na]+ 621.30102 245.0
[M-H]- 597.30452 243.0
[M+NH4]+ 616.34562 250.8
[M+K]+ 637.27496 243.4
[M+H-H2O]+ 581.30906 235.8
[M+HCOO]- 643.31000 242.4
[M+CH3COO]- 657.32565 250.0
[M+Na-2H]- 619.28647 226.7
[M]+ 598.31125 243.2
[M]- 598.31235 243.2
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.