CID 134812381

Ohddia-pe

Structural Information

Molecular Formula
C35H64NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C35H64NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,31-32,37H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/b10-9-,26-25+/t31?,32-/m1/s1
InChIKey
UTBCTKGYABIAGC-KLWWBXMVSA-N
Compound name
(E)-12-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-hydroxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.4217 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.42898 264.2
[M+Na]+ 728.41092 266.2
[M-H]- 704.41442 262.1
[M+NH4]+ 723.45552 269.9
[M+K]+ 744.38486 265.8
[M+H-H2O]+ 688.41896 253.7
[M+HCOO]- 750.41990 259.0
[M+CH3COO]- 764.43555 274.4
[M+Na-2H]- 726.39637 244.4
[M]+ 705.42115 259.9
[M]- 705.42225 259.9
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.