PubChemLite - Rostafuroxin (C23H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(C5=COC=C5)O)O)C)O

InChI

InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

InChIKey

AEAPORIZZWBIEX-DTBDINHYSA-N

Compound name

(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

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]+	375.25298	192.7
[M+Na]+	397.23492	198.3
[M-H]-	373.23842	197.2
[M+NH4]+	392.27952	215.4
[M+K]+	413.20886	192.5
[M+H-H2O]+	357.24296	187.1
[M+HCOO]-	419.24390	198.0
[M+CH3COO]-	433.25955	200.4
[M+Na-2H]-	395.22037	192.6
[M]+	374.24515	185.9
[M]-	374.24625	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.25298

192.7

[M+Na]+

397.23492

198.3

[M-H]-

373.23842

197.2

[M+NH4]+

392.27952

215.4

[M+K]+

413.20886

192.5

[M+H-H2O]+

357.24296

187.1

[M+HCOO]-

419.24390

198.0

[M+CH3COO]-

433.25955

200.4

[M+Na-2H]-

395.22037

192.6

[M]+

374.24515

185.9

[M]-

374.24625

185.9

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

Rostafuroxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe