PubChemLite - Glucoconvallatoxoloside (C41H64O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O

InChI

InChI=1S/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3

InChIKey

MJMGVGSJSVKKJC-UHFFFAOYSA-N

Compound name

3-[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	877.40638	284.5
[M+Na]+	899.38832	285.1
[M-H]-	875.39182	280.3
[M+NH4]+	894.43292	284.6
[M+K]+	915.36226	289.3
[M+H-H2O]+	859.39636	280.2
[M+HCOO]-	921.39730	285.5
[M+CH3COO]-	935.41295	288.3
[M+Na-2H]-	897.37377	303.4
[M]+	876.39855	282.6
[M]-	876.39965	282.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.40638

284.5

[M+Na]+

899.38832

285.1

[M-H]-

875.39182

280.3

[M+NH4]+

894.43292

284.6

[M+K]+

915.36226

289.3

[M+H-H2O]+

859.39636

280.2

[M+HCOO]-

921.39730

285.5

[M+CH3COO]-

935.41295

288.3

[M+Na-2H]-

897.37377

303.4

[M]+

876.39855

282.6

[M]-

876.39965

282.6

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

Glucoconvallatoxoloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe