CID 52928667

Pa(13:0/18:0)

Structural Information

Molecular Formula
C34H67O8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1
InChIKey
OYQDQWPCYRCSAQ-JGCGQSQUSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.45734 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.46462 258.0
[M+Na]+ 657.44656 259.3
[M-H]- 633.45006 248.1
[M+NH4]+ 652.49116 261.9
[M+K]+ 673.42050 260.3
[M+H-H2O]+ 617.45460 248.8
[M+HCOO]- 679.45554 260.5
[M+CH3COO]- 693.47119 265.1
[M+Na-2H]- 655.43201 238.4
[M]+ 634.45679 256.2
[M]- 634.45789 256.2
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.