Desacetyl-n,o-didesmethyldiltiazem-sulfate (C18H20N2O6S2)

Structural Information

Molecular Formula

SMILES

CNCCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OS(=O)(=O)O

InChI

InChI=1S/C18H20N2O6S2/c1-19-10-11-20-14-4-2-3-5-15(14)27-17(16(21)18(20)22)12-6-8-13(9-7-12)26-28(23,24)25/h2-9,16-17,19,21H,10-11H2,1H3,(H,23,24,25)/t16-,17+/m1/s1

InChIKey

FHXFNTOCOYYLMG-SJORKVTESA-N

Compound name

[4-[(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]phenyl] hydrogen sulfate

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]+	425.083576	197.2
[M+Na]+	447.065518	200.5
[M-H]-	423.069024	200.5
[M+NH4]+	442.110123	204.6
[M+K]+	463.039458	201.1
[M+H-H2O]+	407.073560	190.0
[M+HCOO]-	469.074501	203.0
[M+CH3COO]-	483.090151	219.9
[M+Na-2H]-	445.050966	198.5
[M]+	424.07575142	197.0
[M]-	424.07684858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.083576

197.2

[M+Na]+

447.065518

200.5

[M-H]-

423.069024

200.5

[M+NH4]+

442.110123

204.6

[M+K]+

463.039458

201.1

[M+H-H2O]+

407.073560

190.0

[M+HCOO]-

469.074501

203.0

[M+CH3COO]-

483.090151

219.9

[M+Na-2H]-

445.050966

198.5

[M]+

424.07575142

197.0

[M]-

424.07684858

197.0

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

Desacetyl-n,o-didesmethyldiltiazem-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe