PubChemLite - 1alpha,3beta,22r-trihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-b-d-glucosyl ester (C40H64O15)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C/C(=C(/C)\C(=O)OC6C(C(C(C(O6)CO)O)O)O)/C)O

InChI

InChI=1S/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17-

InChIKey

JPXWUHUTNQDPDE-ZCXUNETKSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-5-hydroxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-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]+	785.43178	271.4
[M+Na]+	807.41372	271.6
[M-H]-	783.41722	269.1
[M+NH4]+	802.45832	271.9
[M+K]+	823.38766	270.6
[M+H-H2O]+	767.42176	260.1
[M+HCOO]-	829.42270	273.1
[M+CH3COO]-	843.43835	276.3
[M+Na-2H]-	805.39917	294.4
[M]+	784.42395	279.8
[M]-	784.42505	279.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.43178

271.4

[M+Na]+

807.41372

271.6

[M-H]-

783.41722

269.1

[M+NH4]+

802.45832

271.9

[M+K]+

823.38766

270.6

[M+H-H2O]+

767.42176

260.1

[M+HCOO]-

829.42270

273.1

[M+CH3COO]-

843.43835

276.3

[M+Na-2H]-

805.39917

294.4

[M]+

784.42395

279.8

[M]-

784.42505

279.8

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

1alpha,3beta,22r-trihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-b-d-glucosyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe