PubChemLite - Strophanthidin 3-bromoacetate (C25H33BrO7)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CBr)C=O)O

InChI

InChI=1S/C25H33BrO7/c1-22-6-3-18-19(25(22,31)9-5-17(22)15-10-20(28)32-13-15)4-8-24(30)11-16(33-21(29)12-26)2-7-23(18,24)14-27/h10,14,16-19,30-31H,2-9,11-13H2,1H3/t16-,17+,18?,19?,22+,23-,24-,25-/m0/s1

InChIKey

HQEHABLFHCPQHP-IFZLVPIESA-N

Compound name

[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate

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]+	525.14828	217.9
[M+Na]+	547.13022	224.5
[M-H]-	523.13372	225.0
[M+NH4]+	542.17482	238.0
[M+K]+	563.10416	214.6
[M+H-H2O]+	507.13826	220.1
[M+HCOO]-	569.13920	220.8
[M+CH3COO]-	583.15485	231.7
[M+Na-2H]-	545.11567	217.3
[M]+	524.14045	232.8
[M]-	524.14155	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.14828

217.9

[M+Na]+

547.13022

224.5

[M-H]-

523.13372

225.0

[M+NH4]+

542.17482

238.0

[M+K]+

563.10416

214.6

[M+H-H2O]+

507.13826

220.1

[M+HCOO]-

569.13920

220.8

[M+CH3COO]-

583.15485

231.7

[M+Na-2H]-

545.11567

217.3

[M]+

524.14045

232.8

[M]-

524.14155

232.8

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

Strophanthidin 3-bromoacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe