CID 131751342

Isofucosterol 3-o-[6-o-(9,12-octadecadienoyl)-b-d-glucopyranoside]

Structural Information

Molecular Formula
C53H88O7
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CC/C(=C\C)/C(C)C)C)C)O)O)O
InChI
InChI=1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,13-14,16-17,27,37-38,41-46,48-51,55-57H,8,10-12,15,18-26,28-36H2,1-7H3/b14-13+,17-16+,39-9+
InChIKey
UOFFWDCBMQQKOS-FFDOWZJQSA-N
Compound name
[6-[[10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

836.653 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.66028 311.6
[M+Na]+ 859.64222 310.3
[M+NH4]+ 854.68682 314.1
[M+K]+ 875.61616 301.6
[M-H]- 835.64572 311.0
[M+Na-2H]- 857.62767 302.3
[M]+ 836.65245 310.6
[M]- 836.65355 310.6
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.