CID 134812466

Pon-pg

Structural Information

Molecular Formula
C31H59O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC=O
InChI
InChI=1S/C31H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)39-26-29(27-41-43(37,38)40-25-28(34)24-33)42-31(36)22-19-16-13-14-17-20-23-32/h23,28-29,33-34H,2-22,24-27H2,1H3,(H,37,38)/t28-,29+/m0/s1
InChIKey
IBQCTUCZTNJJMG-URLMMPGGSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(9-oxononanoyloxy)propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3795 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.38678 256.2
[M+Na]+ 661.36872 256.4
[M-H]- 637.37222 251.0
[M+NH4]+ 656.41332 261.8
[M+K]+ 677.34266 256.0
[M+H-H2O]+ 621.37676 247.0
[M+HCOO]- 683.37770 256.1
[M+CH3COO]- 697.39335 260.2
[M+Na-2H]- 659.35417 236.7
[M]+ 638.37895 254.8
[M]- 638.38005 254.8
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.