PubChemLite - Iwr-1-endo (C25H19N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6

InChI

InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+

InChIKey

ZGSXEXBYLJIOGF-ALFLXDJESA-N

Compound name

4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamide

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]+	410.14992	194.4
[M+Na]+	432.13186	202.0
[M-H]-	408.13536	204.2
[M+NH4]+	427.17646	210.3
[M+K]+	448.10580	195.6
[M+H-H2O]+	392.13990	186.6
[M+HCOO]-	454.14084	211.6
[M+CH3COO]-	468.15649	204.0
[M+Na-2H]-	430.11731	191.9
[M]+	409.14209	195.4
[M]-	409.14319	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.14992

194.4

[M+Na]+

432.13186

202.0

[M-H]-

408.13536

204.2

[M+NH4]+

427.17646

210.3

[M+K]+

448.10580

195.6

[M+H-H2O]+

392.13990

186.6

[M+HCOO]-

454.14084

211.6

[M+CH3COO]-

468.15649

204.0

[M+Na-2H]-

430.11731

191.9

[M]+

409.14209

195.4

[M]-

409.14319

195.4

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

Iwr-1-endo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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