PubChemLite - Glucobovoside a (C37H54O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=COC(=O)C=C6)O)C)C=O)OC7C(C(C(C(O7)CO)O)O)O)OC)O

InChI

InChI=1S/C37H54O14/c1-18-27(41)31(46-3)32(51-33-30(44)29(43)28(42)25(15-38)50-33)34(48-18)49-21-8-12-36(17-39)20(14-21)5-6-24-23(36)9-11-35(2)22(10-13-37(24,35)45)19-4-7-26(40)47-16-19/h4,7,16-18,20-25,27-34,38,41-45H,5-6,8-15H2,1-3H3

InChIKey

QRUUIMAAXQGKSC-UHFFFAOYSA-N

Compound name

14-hydroxy-3-[5-hydroxy-4-methoxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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]+	723.35868	262.5
[M+Na]+	745.34062	264.3
[M-H]-	721.34412	257.5
[M+NH4]+	740.38522	262.7
[M+K]+	761.31456	262.3
[M+H-H2O]+	705.34866	254.0
[M+HCOO]-	767.34960	264.2
[M+CH3COO]-	781.36525	267.6
[M+Na-2H]-	743.32607	281.8
[M]+	722.35085	265.5
[M]-	722.35195	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.35868

262.5

[M+Na]+

745.34062

264.3

[M-H]-

721.34412

257.5

[M+NH4]+

740.38522

262.7

[M+K]+

761.31456

262.3

[M+H-H2O]+

705.34866

254.0

[M+HCOO]-

767.34960

264.2

[M+CH3COO]-

781.36525

267.6

[M+Na-2H]-

743.32607

281.8

[M]+

722.35085

265.5

[M]-

722.35195

265.5

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

Glucobovoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe