PubChemLite - Jujubasaponin vi (C42H68O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O

InChI

InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3

InChIKey

UVECFACYEYHBAX-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]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]+	797.46818	263.4
[M+Na]+	819.45012	260.5
[M+NH4]+	814.49472	261.1
[M+K]+	835.42406	269.3
[M-H]-	795.45362	255.5
[M+Na-2H]-	817.43557	265.8
[M]+	796.46035	259.7
[M]-	796.46145	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.46818

263.4

[M+Na]+

819.45012

260.5

[M+NH4]+

814.49472

261.1

[M+K]+

835.42406

269.3

[M-H]-

795.45362

255.5

[M+Na-2H]-

817.43557

265.8

[M]+

796.46035

259.7

[M]-

796.46145

259.7

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

Jujubasaponin vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe