PubChemLite - 19-hydroxydesacetylcinobufagin (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO

InChI

InChI=1S/C24H32O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1

InChIKey

XDCJWJYMHNAEQH-DFJCLZAPSA-N

Compound name

5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

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]+	417.22716	192.2
[M+Na]+	439.20910	199.7
[M-H]-	415.21260	199.1
[M+NH4]+	434.25370	204.1
[M+K]+	455.18304	197.7
[M+H-H2O]+	399.21714	186.5
[M+HCOO]-	461.21808	194.2
[M+CH3COO]-	475.23373	199.6
[M+Na-2H]-	437.19455	194.6
[M]+	416.21933	192.6
[M]-	416.22043	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

192.2

[M+Na]+

439.20910

199.7

[M-H]-

415.21260

199.1

[M+NH4]+

434.25370

204.1

[M+K]+

455.18304

197.7

[M+H-H2O]+

399.21714

186.5

[M+HCOO]-

461.21808

194.2

[M+CH3COO]-

475.23373

199.6

[M+Na-2H]-

437.19455

194.6

[M]+

416.21933

192.6

[M]-

416.22043

192.6

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

19-hydroxydesacetylcinobufagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe