PubChemLite - Opc-51803 (C26H32ClN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)C[C@H]1CCCN(C2=CC=CC=C12)C(=O)C3=C(C=C(C=C3)N4CCCC4)Cl

InChI

InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1

InChIKey

INGXCNVWWKKWOO-LJQANCHMSA-N

Compound name

2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide

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]+	454.22558	211.5
[M+Na]+	476.20752	214.5
[M-H]-	452.21102	219.0
[M+NH4]+	471.25212	220.1
[M+K]+	492.18146	212.3
[M+H-H2O]+	436.21556	201.1
[M+HCOO]-	498.21650	219.8
[M+CH3COO]-	512.23215	217.6
[M+Na-2H]-	474.19297	206.1
[M]+	453.21775	206.9
[M]-	453.21885	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.22558

211.5

[M+Na]+

476.20752

214.5

[M-H]-

452.21102

219.0

[M+NH4]+

471.25212

220.1

[M+K]+

492.18146

212.3

[M+H-H2O]+

436.21556

201.1

[M+HCOO]-

498.21650

219.8

[M+CH3COO]-

512.23215

217.6

[M+Na-2H]-

474.19297

206.1

[M]+

453.21775

206.9

[M]-

453.21885

206.9

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

Opc-51803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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