PubChemLite - Cinobufagin (C26H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)C)C6=COC(=O)C=C6

InChI

InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1

InChIKey

SCULJPGYOQQXTK-OLRINKBESA-N

Compound name

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

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]+	443.24281	200.7
[M+Na]+	465.22475	207.9
[M-H]-	441.22825	209.7
[M+NH4]+	460.26935	212.7
[M+K]+	481.19869	207.1
[M+H-H2O]+	425.23279	194.4
[M+HCOO]-	487.23373	204.0
[M+CH3COO]-	501.24938	208.3
[M+Na-2H]-	463.21020	201.4
[M]+	442.23498	203.2
[M]-	442.23608	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.24281

200.7

[M+Na]+

465.22475

207.9

[M-H]-

441.22825

209.7

[M+NH4]+

460.26935

212.7

[M+K]+

481.19869

207.1

[M+H-H2O]+

425.23279

194.4

[M+HCOO]-

487.23373

204.0

[M+CH3COO]-

501.24938

208.3

[M+Na-2H]-

463.21020

201.4

[M]+

442.23498

203.2

[M]-

442.23608

203.2

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

Cinobufagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe