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	194.2
[M+Na]+	423.21420	206.5
[M+NH4]+	418.25880	208.9
[M+K]+	439.18814	196.3
[M-H]-	399.21770	208.0
[M+Na-2H]-	421.19965	201.4
[M]+	400.22443	201.8
[M]-	400.22553	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

194.2

[M+Na]+

423.21420

206.5

[M+NH4]+

418.25880

208.9

[M+K]+

439.18814

196.3

[M-H]-

399.21770

208.0

[M+Na-2H]-

421.19965

201.4

[M]+

400.22443

201.8

[M]-

400.22553

201.8

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