PubChemLite - 12beta-hydroxycinobufagin (C26H34O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-7-20(30)31-12-14)25(3)19(29)11-18-17(26(25)23(22)33-26)6-5-15-10-16(28)8-9-24(15,18)2/h4,7,12,15-19,21-23,28-29H,5-6,8-11H2,1-3H3/t15-,16+,17-,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1

InChIKey

GZNLDYYHFCFJOU-QLKRLITRSA-N

Compound name

[(1R,2S,4R,5R,6R,7S,8R,10S,11S,14S,16R)-8,14-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	202.4
[M+Na]+	481.21966	209.8
[M-H]-	457.22316	210.4
[M+NH4]+	476.26426	213.3
[M+K]+	497.19360	208.9
[M+H-H2O]+	441.22770	197.1
[M+HCOO]-	503.22864	204.2
[M+CH3COO]-	517.24429	209.6
[M+Na-2H]-	479.20511	203.1
[M]+	458.22989	205.5
[M]-	458.23099	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

202.4

[M+Na]+

481.21966

209.8

[M-H]-

457.22316

210.4

[M+NH4]+

476.26426

213.3

[M+K]+

497.19360

208.9

[M+H-H2O]+

441.22770

197.1

[M+HCOO]-

503.22864

204.2

[M+CH3COO]-

517.24429

209.6

[M+Na-2H]-

479.20511

203.1

[M]+

458.22989

205.5

[M]-

458.23099

205.5

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

12beta-hydroxycinobufagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe