PubChemLite - Schembl6808129 (C24H26N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NN)C)C

InChI

InChI=1S/C24H26N6O3/c1-4-30-21-18(24(32)29(3)19-6-5-10-26-22(19)30)13-16(14-27-21)9-11-33-20-8-7-17(12-15(20)2)23(31)28-25/h5-8,10,12-14H,4,9,11,25H2,1-3H3,(H,28,31)

InChIKey

HKUZVYQRYHICLL-UHFFFAOYSA-N

Compound name

4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzohydrazide

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]+	447.21391	215.1
[M+Na]+	469.19585	223.0
[M-H]-	445.19935	219.9
[M+NH4]+	464.24045	220.3
[M+K]+	485.16979	222.0
[M+H-H2O]+	429.20389	202.5
[M+HCOO]-	491.20483	229.6
[M+CH3COO]-	505.22048	221.8
[M+Na-2H]-	467.18130	217.1
[M]+	446.20608	215.3
[M]-	446.20718	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.21391

215.1

[M+Na]+

469.19585

223.0

[M-H]-

445.19935

219.9

[M+NH4]+

464.24045

220.3

[M+K]+

485.16979

222.0

[M+H-H2O]+

429.20389

202.5

[M+HCOO]-

491.20483

229.6

[M+CH3COO]-

505.22048

221.8

[M+Na-2H]-

467.18130

217.1

[M]+

446.20608

215.3

[M]-

446.20718

215.3

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

Schembl6808129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe