PubChemLite - Hebevinoside iv (C36H60O7)

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)O

InChI

InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3

InChIKey

AKDNVAKNWZMAKY-UHFFFAOYSA-N

Compound name

2-[[16-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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]+	605.44118	246.4
[M+Na]+	627.42312	247.6
[M-H]-	603.42662	247.0
[M+NH4]+	622.46772	257.9
[M+K]+	643.39706	244.6
[M+H-H2O]+	587.43116	241.9
[M+HCOO]-	649.43210	239.7
[M+CH3COO]-	663.44775	262.0
[M+Na-2H]-	625.40857	238.2
[M]+	604.43335	243.5
[M]-	604.43445	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.44118

246.4

[M+Na]+

627.42312

247.6

[M-H]-

603.42662

247.0

[M+NH4]+

622.46772

257.9

[M+K]+

643.39706

244.6

[M+H-H2O]+

587.43116

241.9

[M+HCOO]-

649.43210

239.7

[M+CH3COO]-

663.44775

262.0

[M+Na-2H]-

625.40857

238.2

[M]+

604.43335

243.5

[M]-

604.43445

243.5

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

Hebevinoside iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe