PubChemLite - 25(s)-ruscogenin 1-o-alpha-l-rhamnopyranosyl-(1-->2)-beta-d-xylopyranoside (C38H60O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1

InChI

InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3

InChIKey

SKHJNNFXCKTDBG-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-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]+	709.41573	271.0
[M+Na]+	731.39767	271.7
[M-H]-	707.40117	265.7
[M+NH4]+	726.44227	271.2
[M+K]+	747.37161	276.7
[M+H-H2O]+	691.40571	265.4
[M+HCOO]-	753.40665	272.4
[M+CH3COO]-	767.42230	275.6
[M+Na-2H]-	729.38312	287.6
[M]+	708.40790	272.5
[M]-	708.40900	272.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.41573

271.0

[M+Na]+

731.39767

271.7

[M-H]-

707.40117

265.7

[M+NH4]+

726.44227

271.2

[M+K]+

747.37161

276.7

[M+H-H2O]+

691.40571

265.4

[M+HCOO]-

753.40665

272.4

[M+CH3COO]-

767.42230

275.6

[M+Na-2H]-

729.38312

287.6

[M]+

708.40790

272.5

[M]-

708.40900

272.5

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

25(s)-ruscogenin 1-o-alpha-l-rhamnopyranosyl-(1-->2)-beta-d-xylopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe