(20e)-ginsenoside f4 (C42H70O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5/C(=C/CC=C(C)C)/C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O

InChI

InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+

InChIKey

QOMBXPYXWGTFNR-CIAFOILYSA-N

Compound name

2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(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]+	767.494036	268.5
[M+Na]+	789.475978	271.4
[M-H]-	765.479484	265.2
[M+NH4]+	784.520583	269.3
[M+K]+	805.449918	265.8
[M+H-H2O]+	749.484020	258.8
[M+HCOO]-	811.484961	270.6
[M+CH3COO]-	825.500611	273.9
[M+Na-2H]-	787.461426	291.6
[M]+	766.48621142	273.6
[M]-	766.48730858	273.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.494036

268.5

[M+Na]+

789.475978

271.4

[M-H]-

765.479484

265.2

[M+NH4]+

784.520583

269.3

[M+K]+

805.449918

265.8

[M+H-H2O]+

749.484020

258.8

[M+HCOO]-

811.484961

270.6

[M+CH3COO]-

825.500611

273.9

[M+Na-2H]-

787.461426

291.6

[M]+

766.48621142

273.6

[M]-

766.48730858

273.6

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

(20e)-ginsenoside f4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe