CID 134812456

Phddia-pg

Structural Information

Molecular Formula
C34H63O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C34H63O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-33(40)44-27-31(28-46-48(42,43)45-26-30(37)25-35)47-34(41)22-19-16-13-14-17-20-29(36)23-24-32(38)39/h23-24,29-31,35-37H,2-22,25-28H2,1H3,(H,38,39)(H,42,43)/b24-23+/t29?,30-,31+/m0/s1
InChIKey
HQEBYOQZMTXPOF-KBPUTTESSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-hydroxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.40063 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.40791 269.9
[M+Na]+ 733.38985 267.9
[M-H]- 709.39335 267.2
[M+NH4]+ 728.43445 275.5
[M+K]+ 749.36379 269.2
[M+H-H2O]+ 693.39789 259.1
[M+HCOO]- 755.39883 260.8
[M+CH3COO]- 769.41448 268.4
[M+Na-2H]- 731.37530 248.4
[M]+ 710.40008 268.3
[M]- 710.40118 268.3
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.