PubChemLite - (3b,7b,22x)-cucurbita-5,24-diene-3,7,23-triol 7-glucoside (C36H60O8)

Structural Information

Molecular Formula

SMILES

CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C

InChI

InChI=1S/C36H60O8/c1-19(2)15-21(38)16-20(3)22-11-12-36(8)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(9-10-27(39)33(24,4)5)34(31,6)13-14-35(22,36)7/h15,17,20-23,25-32,37-42H,9-14,16,18H2,1-8H3

InChIKey

POYBZOIHJHDZFP-UHFFFAOYSA-N

Compound name

2-[[3-hydroxy-17-(4-hydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	621.43611	249.7
[M+Na]+	643.41805	249.6
[M-H]-	619.42155	247.7
[M+NH4]+	638.46265	259.1
[M+K]+	659.39199	247.4
[M+H-H2O]+	603.42609	246.9
[M+HCOO]-	665.42703	239.2
[M+CH3COO]-	679.44268	262.2
[M+Na-2H]-	641.40350	240.7
[M]+	620.42828	244.9
[M]-	620.42938	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.43611

249.7

[M+Na]+

643.41805

249.6

[M-H]-

619.42155

247.7

[M+NH4]+

638.46265

259.1

[M+K]+

659.39199

247.4

[M+H-H2O]+

603.42609

246.9

[M+HCOO]-

665.42703

239.2

[M+CH3COO]-

679.44268

262.2

[M+Na-2H]-

641.40350

240.7

[M]+

620.42828

244.9

[M]-

620.42938

244.9

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

(3b,7b,22x)-cucurbita-5,24-diene-3,7,23-triol 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe