PubChemLite - 12beta-hydroxyresibufogenin (C24H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O

InChI

InChI=1S/C24H32O5/c1-22-8-7-15(25)9-14(22)4-5-16-18(22)10-19(26)23(2)17(11-20-24(16,23)29-20)13-3-6-21(27)28-12-13/h3,6,12,14-20,25-26H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1

InChIKey

DUDKFSOZKFNNCE-FEHGIAQLSA-N

Compound name

5-[(1R,2S,4R,6R,7S,8R,10S,11S,14S,16R)-8,14-dihydroxy-7,11-dimethyl-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]+	401.23226	190.2
[M+Na]+	423.21420	198.3
[M-H]-	399.21770	198.5
[M+NH4]+	418.25880	203.5
[M+K]+	439.18814	196.4
[M+H-H2O]+	383.22224	184.0
[M+HCOO]-	445.22318	193.6
[M+CH3COO]-	459.23883	198.4
[M+Na-2H]-	421.19965	192.3
[M]+	400.22443	190.5
[M]-	400.22553	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

190.2

[M+Na]+

423.21420

198.3

[M-H]-

399.21770

198.5

[M+NH4]+

418.25880

203.5

[M+K]+

439.18814

196.4

[M+H-H2O]+

383.22224

184.0

[M+HCOO]-

445.22318

193.6

[M+CH3COO]-

459.23883

198.4

[M+Na-2H]-

421.19965

192.3

[M]+

400.22443

190.5

[M]-

400.22553

190.5

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

12beta-hydroxyresibufogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe