CID 134812378

Okoda-pe

Structural Information

Molecular Formula
C35H62NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C35H62NO10P/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/h9-10,22,24,28,33H,2-8,11-21,23,25-27,29-31,36H2,1H3,(H,41,42)/b10-9-,24-22+/t33-/m1/s1
InChIKey
RLZMWCOCIJCFAA-VSHKKHLWSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-9,12-dioxododec-10-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.41113 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.41841 263.0
[M+Na]+ 710.40035 267.7
[M-H]- 686.40385 260.6
[M+NH4]+ 705.44495 271.5
[M+K]+ 726.37429 266.3
[M+H-H2O]+ 670.40839 254.3
[M+HCOO]- 732.40933 264.5
[M+CH3COO]- 746.42498 275.2
[M+Na-2H]- 708.38580 244.8
[M]+ 687.41058 260.2
[M]- 687.41168 260.2
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.