PubChemLite - Isofucosterol 3-o-[6-o-(9,12-octadecadienoyl)-b-d-glucopyranoside] (C53H88O7)

Structural Information

Molecular Formula

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

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]+	837.66028	312.4
[M+Na]+	859.64222	301.9
[M-H]-	835.64572	308.8
[M+NH4]+	854.68682	309.3
[M+K]+	875.61616	296.1
[M+H-H2O]+	819.65026	304.6
[M+HCOO]-	881.65120	299.6
[M+CH3COO]-	895.66685	306.0
[M+Na-2H]-	857.62767	292.6
[M]+	836.65245	309.8
[M]-	836.65355	309.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.66028

312.4

[M+Na]+

859.64222

301.9

[M-H]-

835.64572

308.8

[M+NH4]+

854.68682

309.3

[M+K]+

875.61616

296.1

[M+H-H2O]+

819.65026

304.6

[M+HCOO]-

881.65120

299.6

[M+CH3COO]-

895.66685

306.0

[M+Na-2H]-

857.62767

292.6

[M]+

836.65245

309.8

[M]-

836.65355

309.8

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-(9,12-octadecadienoyl)-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe