CID 134812522

Okddia-pa

Structural Information

Molecular Formula
C33H57O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C33H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)42-27-30(28-43-45(39,40)41)44-33(38)24-21-18-15-16-19-22-29(34)25-26-31(35)36/h9-10,25-26,30H,2-8,11-24,27-28H2,1H3,(H,35,36)(H2,39,40,41)/b10-9-,26-25+/t30-/m1/s1
InChIKey
DSGSLCMHVQTQHF-KKXHEXHKSA-N
Compound name
(E)-12-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.36383 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.37111 256.3
[M+Na]+ 683.35305 258.5
[M-H]- 659.35655 254.2
[M+NH4]+ 678.39765 264.5
[M+K]+ 699.32699 258.1
[M+H-H2O]+ 643.36109 247.7
[M+HCOO]- 705.36203 255.5
[M+CH3COO]- 719.37768 263.2
[M+Na-2H]- 681.33850 238.2
[M]+ 660.36328 255.0
[M]- 660.36438 255.0
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.