PubChemLite - Resibufogenin (C24H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1

InChIKey

ATLJNLYIJOCWJE-CWMZOUAVSA-N

Compound name

5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-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]+	385.23735	188.1
[M+Na]+	407.21929	195.9
[M-H]-	383.22279	197.4
[M+NH4]+	402.26389	202.4
[M+K]+	423.19323	194.2
[M+H-H2O]+	367.22733	180.9
[M+HCOO]-	429.22827	192.9
[M+CH3COO]-	443.24392	196.7
[M+Na-2H]-	405.20474	190.3
[M]+	384.22952	187.8
[M]-	384.23062	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

188.1

[M+Na]+

407.21929

195.9

[M-H]-

383.22279

197.4

[M+NH4]+

402.26389

202.4

[M+K]+

423.19323

194.2

[M+H-H2O]+

367.22733

180.9

[M+HCOO]-

429.22827

192.9

[M+CH3COO]-

443.24392

196.7

[M+Na-2H]-

405.20474

190.3

[M]+

384.22952

187.8

[M]-

384.23062

187.8

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

Resibufogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe