PubChemLite - Isofucosterol 3-o-[6-o-octadecanoyl-b-d-glucopyranoside] (C53H92O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C53H92O7/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/h9,27,37-38,41-46,48-51,55-57H,8,10-26,28-36H2,1-7H3/b39-9+

InChIKey

HPKBXXRAYSTIAI-DNSYQMBRSA-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 octadecanoate

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]+	841.69158	314.6
[M+Na]+	863.67352	303.4
[M-H]-	839.67702	310.9
[M+NH4]+	858.71812	311.3
[M+K]+	879.64746	298.7
[M+H-H2O]+	823.68156	306.6
[M+HCOO]-	885.68250	301.4
[M+CH3COO]-	899.69815	307.6
[M+Na-2H]-	861.65897	294.7
[M]+	840.68375	313.4
[M]-	840.68485	313.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.69158

314.6

[M+Na]+

863.67352

303.4

[M-H]-

839.67702

310.9

[M+NH4]+

858.71812

311.3

[M+K]+

879.64746

298.7

[M+H-H2O]+

823.68156

306.6

[M+HCOO]-

885.68250

301.4

[M+CH3COO]-

899.69815

307.6

[M+Na-2H]-

861.65897

294.7

[M]+

840.68375

313.4

[M]-

840.68485

313.4

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-octadecanoyl-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe