PubChemLite - Isofucosterol 3-o-[6-o-(9-octadecenoyl)-b-d-glucopyranoside] (C53H90O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/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/C53H90O7/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/h9,16-17,27,37-38,41-46,48-51,55-57H,8,10-15,18-26,28-36H2,1-7H3/b17-16+,39-9+

InChIKey

YEAUSGDLYXRRSE-LMNLQXKHSA-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 (E)-octadec-9-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	839.67592	312.8
[M+Na]+	861.65786	311.4
[M+NH4]+	856.70246	315.5
[M+K]+	877.63180	302.7
[M-H]-	837.66136	312.4
[M+Na-2H]-	859.64331	303.5
[M]+	838.66809	311.9
[M]-	838.66919	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.67592

312.8

[M+Na]+

861.65786

311.4

[M+NH4]+

856.70246

315.5

[M+K]+

877.63180

302.7

[M-H]-

837.66136

312.4

[M+Na-2H]-

859.64331

303.5

[M]+

838.66809

311.9

[M]-

838.66919

311.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isofucosterol 3-o-[6-o-(9-octadecenoyl)-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe