CID 9963243

Plurol oleique

Structural Information

Molecular Formula
C48H94O22
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C48H94O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-48(60)70-37-47(59)36-69-35-46(58)34-68-33-45(57)32-67-31-44(56)30-66-29-43(55)28-65-27-42(54)26-64-25-41(53)24-63-23-40(52)22-62-21-39(51)20-61-19-38(50)18-49/h9-10,38-47,49-59H,2-8,11-37H2,1H3/b10-9-
InChIKey
NPTLAYTZMHJJDP-KTKRTIGZSA-N
Compound name
[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3255
Patents

1022.62366 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.6309 288.3
[M+Na]+ 1045.6129 283.4
[M-H]- 1021.6164 288.4
[M+NH4]+ 1040.6575 362.9
[M+K]+ 1061.5868 275.8
[M+H-H2O]+ 1005.6209 269.7
[M+HCOO]- 1067.6219 319.8
[M+CH3COO]- 1081.6375 305.8
[M+Na-2H]- 1043.5983 313.3
[M]+ 1022.6231 292.2
[M]- 1022.6242 292.2
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

patents stripe