PubChemLite - Marinobufagenin (C24H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1

InChIKey

JMNQTHQLNRILMH-OBBGIPBRSA-N

Compound name

5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-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	190.4
[M+Na]+	423.21420	198.7
[M-H]-	399.21770	198.6
[M+NH4]+	418.25880	205.3
[M+K]+	439.18814	197.7
[M+H-H2O]+	383.22224	184.0
[M+HCOO]-	445.22318	193.5
[M+CH3COO]-	459.23883	198.6
[M+Na-2H]-	421.19965	194.0
[M]+	400.22443	191.0
[M]-	400.22553	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

190.4

[M+Na]+

423.21420

198.7

[M-H]-

399.21770

198.6

[M+NH4]+

418.25880

205.3

[M+K]+

439.18814

197.7

[M+H-H2O]+

383.22224

184.0

[M+HCOO]-

445.22318

193.5

[M+CH3COO]-

459.23883

198.6

[M+Na-2H]-

421.19965

194.0

[M]+

400.22443

191.0

[M]-

400.22553

191.0

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

Marinobufagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe