PubChemLite - Schembl5803618 (C26H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=C1)N(C3=C(C=C(C=N3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C(=O)N2)C6CC6

InChI

InChI=1S/C26H23N5O3/c1-16-8-11-27-25-23(16)29-26(32)20-14-17(15-28-24(20)31(25)18-6-7-18)10-13-34-22-9-12-30(33)21-5-3-2-4-19(21)22/h2-5,8-9,11-12,14-15,18H,6-7,10,13H2,1H3,(H,29,32)

InChIKey

BIDAABUPYWMQEU-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

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]+	454.18736	222.3
[M+Na]+	476.16930	231.0
[M-H]-	452.17280	226.6
[M+NH4]+	471.21390	221.0
[M+K]+	492.14324	220.6
[M+H-H2O]+	436.17734	213.1
[M+HCOO]-	498.17828	231.5
[M+CH3COO]-	512.19393	226.0
[M+Na-2H]-	474.15475	226.6
[M]+	453.17953	219.5
[M]-	453.18063	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18736

222.3

[M+Na]+

476.16930

231.0

[M-H]-

452.17280

226.6

[M+NH4]+

471.21390

221.0

[M+K]+

492.14324

220.6

[M+H-H2O]+

436.17734

213.1

[M+HCOO]-

498.17828

231.5

[M+CH3COO]-

512.19393

226.0

[M+Na-2H]-

474.15475

226.6

[M]+

453.17953

219.5

[M]-

453.18063

219.5

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

Schembl5803618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe