PubChemLite - (25s)-spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] (C39H64O14)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)O)O)C)C)OC1

InChI

InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3

InChIKey

GBRQGKIXYHHYOW-UHFFFAOYSA-N

Compound name

2-[6-(18,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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]+	757.43688	276.7
[M+Na]+	779.41882	277.0
[M-H]-	755.42232	271.3
[M+NH4]+	774.46342	276.6
[M+K]+	795.39276	281.5
[M+H-H2O]+	739.42686	271.9
[M+HCOO]-	801.42780	277.7
[M+CH3COO]-	815.44345	280.7
[M+Na-2H]-	777.40427	293.8
[M]+	756.42905	276.2
[M]-	756.43015	276.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.43688

276.7

[M+Na]+

779.41882

277.0

[M-H]-

755.42232

271.3

[M+NH4]+

774.46342

276.6

[M+K]+

795.39276

281.5

[M+H-H2O]+

739.42686

271.9

[M+HCOO]-

801.42780

277.7

[M+CH3COO]-

815.44345

280.7

[M+Na-2H]-

777.40427

293.8

[M]+

756.42905

276.2

[M]-

756.43015

276.2

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

(25s)-spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe