Dtxsid90961232 (C22H27ClN2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)C4C(=O)OCCl)O

InChI

InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)20(11)26)17(12)18(22)21(27)28-10-23/h4-7,11-12,15-20,26H,3,8-10H2,1-2H3/t11-,12?,15-,16-,17?,18?,19-,20+,22-/m0/s1

InChIKey

RBXRLORHKVPADF-VHQNAJMPSA-N

Compound name

chloromethyl (1R,9R,10S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-18-carboxylate

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]+	403.178296	190.7
[M+Na]+	425.160238	195.2
[M-H]-	401.163744	187.4
[M+NH4]+	420.204843	211.3
[M+K]+	441.134178	188.4
[M+H-H2O]+	385.168280	182.8
[M+HCOO]-	447.169221	187.0
[M+CH3COO]-	461.184871	196.5
[M+Na-2H]-	423.145686	190.3
[M]+	402.17047142	195.2
[M]-	402.17156858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.178296

190.7

[M+Na]+

425.160238

195.2

[M-H]-

401.163744

187.4

[M+NH4]+

420.204843

211.3

[M+K]+

441.134178

188.4

[M+H-H2O]+

385.168280

182.8

[M+HCOO]-

447.169221

187.0

[M+CH3COO]-

461.184871

196.5

[M+Na-2H]-

423.145686

190.3

[M]+

402.17047142

195.2

[M]-

402.17156858

195.2

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

Dtxsid90961232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe