CID 134812379

Okddia-pe

Structural Information

Molecular Formula
C35H62NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C35H62NO11P/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/h9-10,25-26,32H,2-8,11-24,27-30,36H2,1H3,(H,38,39)(H,42,43)/b10-9-,26-25+/t32-/m1/s1
InChIKey
RWAZOKCBLDTNCW-LPXPNQGYSA-N
Compound name
(E)-12-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.40607 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.41335 264.4
[M+Na]+ 726.39529 268.0
[M-H]- 702.39879 263.6
[M+NH4]+ 721.43989 272.8
[M+K]+ 742.36923 267.1
[M+H-H2O]+ 686.40333 255.2
[M+HCOO]- 748.40427 261.6
[M+CH3COO]- 762.41992 275.7
[M+Na-2H]- 724.38074 245.8
[M]+ 703.40552 261.4
[M]- 703.40662 261.4
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.