Majoroside f4 (C42H72O14)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C5C3(CCC5C(C)(C/C=C/C(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C

InChI

InChI=1S/C42H72O14/c1-37(2,52)13-9-14-42(8,56-36-34(51)32(49)30(47)24(20-44)54-36)21-10-16-41(7)28(21)22(45)18-26-39(5)15-12-27(38(3,4)25(39)11-17-40(26,41)6)55-35-33(50)31(48)29(46)23(19-43)53-35/h9,13,21-36,43-52H,10-12,14-20H2,1-8H3/b13-9+

InChIKey

DLGUZDHEUZPNLJ-UKTHLTGXSA-N

Compound name

2-[[12-hydroxy-17-[(E)-6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)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]+	801.499476	271.8
[M+Na]+	823.481418	275.2
[M-H]-	799.484924	267.5
[M+NH4]+	818.526023	272.1
[M+K]+	839.455358	269.7
[M+H-H2O]+	783.489460	262.0
[M+HCOO]-	845.490401	273.4
[M+CH3COO]-	859.506051	276.6
[M+Na-2H]-	821.466866	292.4
[M]+	800.49165142	271.3
[M]-	800.49274858	271.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.499476

271.8

[M+Na]+

823.481418

275.2

[M-H]-

799.484924

267.5

[M+NH4]+

818.526023

272.1

[M+K]+

839.455358

269.7

[M+H-H2O]+

783.489460

262.0

[M+HCOO]-

845.490401

273.4

[M+CH3COO]-

859.506051

276.6

[M+Na-2H]-

821.466866

292.4

[M]+

800.49165142

271.3

[M]-

800.49274858

271.3

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

Majoroside f4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe