CID 134812521

Okoda-pa

Structural Information

Molecular Formula
C33H57O10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C33H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,31H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/b10-9-,24-22+/t31-/m1/s1
InChIKey
ABQNJNYAIISVFZ-HVACQRAMSA-N
Compound name
[(2R)-2-[(E)-9,12-dioxododec-10-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.36896 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.37624 254.1
[M+Na]+ 667.35818 257.4
[M-H]- 643.36168 250.4
[M+NH4]+ 662.40278 262.4
[M+K]+ 683.33212 256.5
[M+H-H2O]+ 627.36622 246.0
[M+HCOO]- 689.36716 257.5
[M+CH3COO]- 703.38281 262.7
[M+Na-2H]- 665.34363 236.5
[M]+ 644.36841 253.1
[M]- 644.36951 253.1
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.