PubChemLite - 26-glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate (C34H54O11)

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)CO)O)O)O)/C)O

InChI

InChI=1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-

InChIKey

PKYGFGNTTYORCF-NXVVXOECSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	639.37392	244.5
[M+Na]+	661.35586	246.5
[M-H]-	637.35936	242.4
[M+NH4]+	656.40046	245.6
[M+K]+	677.32980	243.7
[M+H-H2O]+	621.36390	230.9
[M+HCOO]-	683.36484	247.3
[M+CH3COO]-	697.38049	263.7
[M+Na-2H]-	659.34131	265.9
[M]+	638.36609	254.9
[M]-	638.36719	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.37392

244.5

[M+Na]+

661.35586

246.5

[M-H]-

637.35936

242.4

[M+NH4]+

656.40046

245.6

[M+K]+

677.32980

243.7

[M+H-H2O]+

621.36390

230.9

[M+HCOO]-

683.36484

247.3

[M+CH3COO]-

697.38049

263.7

[M+Na-2H]-

659.34131

265.9

[M]+

638.36609

254.9

[M]-

638.36719

254.9

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

26-glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe