PubChemLite - Hebevinoside x (C42H70O12)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)OC)C)C)C)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C42H70O12/c1-21(2)11-10-12-22(3)30-27(52-38-35(49)33(47)32(46)28(19-43)53-38)18-42(8)36-26(50-9)17-24-23(40(36,6)15-16-41(30,42)7)13-14-29(39(24,4)5)54-37-34(48)31(45)25(44)20-51-37/h11,17,22-23,25-38,43-49H,10,12-16,18-20H2,1-9H3

InChIKey

RVSNXISMZROFAY-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]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]+	767.49404	269.6
[M+Na]+	789.47598	272.9
[M-H]-	765.47948	266.7
[M+NH4]+	784.52058	270.6
[M+K]+	805.44992	266.6
[M+H-H2O]+	749.48402	259.6
[M+HCOO]-	811.48496	271.9
[M+CH3COO]-	825.50061	275.1
[M+Na-2H]-	787.46143	292.2
[M]+	766.48621	275.8
[M]-	766.48731	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.49404

269.6

[M+Na]+

789.47598

272.9

[M-H]-

765.47948

266.7

[M+NH4]+

784.52058

270.6

[M+K]+

805.44992

266.6

[M+H-H2O]+

749.48402

259.6

[M+HCOO]-

811.48496

271.9

[M+CH3COO]-

825.50061

275.1

[M+Na-2H]-

787.46143

292.2

[M]+

766.48621

275.8

[M]-

766.48731

275.8

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

Hebevinoside x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe