PubChemLite - Isofucosterol 3-o-[6-o-hexadecanoyl-b-d-glucopyranoside] (C51H88O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h9,25,35-36,39-44,46-49,53-55H,8,10-24,26-34H2,1-7H3/b37-9+

InChIKey

MDOIIJYPVORHPW-ILPJYELKSA-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 hexadecanoate

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]+	813.66028	307.4
[M+Na]+	835.64222	297.1
[M-H]-	811.64572	304.2
[M+NH4]+	830.68682	305.3
[M+K]+	851.61616	292.7
[M+H-H2O]+	795.65026	299.6
[M+HCOO]-	857.65120	294.9
[M+CH3COO]-	871.66685	302.5
[M+Na-2H]-	833.62767	288.3
[M]+	812.65245	305.7
[M]-	812.65355	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.66028

307.4

[M+Na]+

835.64222

297.1

[M-H]-

811.64572

304.2

[M+NH4]+

830.68682

305.3

[M+K]+

851.61616

292.7

[M+H-H2O]+

795.65026

299.6

[M+HCOO]-

857.65120

294.9

[M+CH3COO]-

871.66685

302.5

[M+Na-2H]-

833.62767

288.3

[M]+

812.65245

305.7

[M]-

812.65355

305.7

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-hexadecanoyl-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe