PubChemLite - Cinobufotalin (C26H34O7)

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@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6

InChI

InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1

InChIKey

KBKUJJFDSHBPPA-ZNCGZLKOSA-N

Compound name

[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-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]+	459.23772	202.3
[M+Na]+	481.21966	210.0
[M-H]-	457.22316	210.2
[M+NH4]+	476.26426	214.9
[M+K]+	497.19360	210.1
[M+H-H2O]+	441.22770	197.0
[M+HCOO]-	503.22864	203.8
[M+CH3COO]-	517.24429	209.6
[M+Na-2H]-	479.20511	204.6
[M]+	458.22989	205.8
[M]-	458.23099	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

202.3

[M+Na]+

481.21966

210.0

[M-H]-

457.22316

210.2

[M+NH4]+

476.26426

214.9

[M+K]+

497.19360

210.1

[M+H-H2O]+

441.22770

197.0

[M+HCOO]-

503.22864

203.8

[M+CH3COO]-

517.24429

209.6

[M+Na-2H]-

479.20511

204.6

[M]+

458.22989

205.8

[M]-

458.23099

205.8

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

Cinobufotalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe