PubChemLite - 26-(2-glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate (C42H66O17)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)C)C(C/C(=C(/C)\C(=O)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)/C)O

InChI

InChI=1S/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17-

InChIKey

CRRPFFTZRFACDM-ZCXUNETKSA-N

Compound name

[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-5-hydroxy-2,3-dimethyl-6-(1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-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]+	843.43728	280.5
[M+Na]+	865.41922	280.2
[M-H]-	841.42272	279.5
[M+NH4]+	860.46382	281.2
[M+K]+	881.39316	278.3
[M+H-H2O]+	825.42726	269.4
[M+HCOO]-	887.42820	282.1
[M+CH3COO]-	901.44385	285.1
[M+Na-2H]-	863.40467	304.4
[M]+	842.42945	289.5
[M]-	842.43055	289.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.43728

280.5

[M+Na]+

865.41922

280.2

[M-H]-

841.42272

279.5

[M+NH4]+

860.46382

281.2

[M+K]+

881.39316

278.3

[M+H-H2O]+

825.42726

269.4

[M+HCOO]-

887.42820

282.1

[M+CH3COO]-

901.44385

285.1

[M+Na-2H]-

863.40467

304.4

[M]+

842.42945

289.5

[M]-

842.43055

289.5

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

26-(2-glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe