CID 134812380

Ohoda-pe

Structural Information

Molecular Formula
C35H64NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C35H64NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(39)43-30-33(31-45-47(41,42)44-29-27-36)46-35(40)26-21-18-15-16-19-23-32(38)24-22-28-37/h9-10,22,24,28,32-33,38H,2-8,11-21,23,25-27,29-31,36H2,1H3,(H,41,42)/b10-9-,24-22+/t32?,33-/m1/s1
InChIKey
SMSZPFZNQHLLTD-QPZFSPNMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.42676 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.43404 262.8
[M+Na]+ 712.41598 265.9
[M-H]- 688.41948 259.2
[M+NH4]+ 707.46058 268.6
[M+K]+ 728.38992 265.0
[M+H-H2O]+ 672.42402 252.9
[M+HCOO]- 734.42496 261.9
[M+CH3COO]- 748.44061 273.8
[M+Na-2H]- 710.40143 243.5
[M]+ 689.42621 258.8
[M]- 689.42731 258.8
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.