PubChemLite - Chembl191163 (C25H26N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N4O5/c1-5-29-22-18(24(30)28(3)19-7-9-21(33-4)27-23(19)29)13-16(14-26-22)10-11-34-20-8-6-17(25(31)32)12-15(20)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)

InChIKey

YCQLAOZLNOWXCR-UHFFFAOYSA-N

Compound name

4-[2-(2-ethyl-5-methoxy-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-methylbenzoic acid

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]+	463.19758	216.1
[M+Na]+	485.17952	224.8
[M-H]-	461.18302	220.1
[M+NH4]+	480.22412	220.7
[M+K]+	501.15346	224.3
[M+H-H2O]+	445.18756	204.2
[M+HCOO]-	507.18850	227.5
[M+CH3COO]-	521.20415	237.1
[M+Na-2H]-	483.16497	216.2
[M]+	462.18975	219.8
[M]-	462.19085	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.19758

216.1

[M+Na]+

485.17952

224.8

[M-H]-

461.18302

220.1

[M+NH4]+

480.22412

220.7

[M+K]+

501.15346

224.3

[M+H-H2O]+

445.18756

204.2

[M+HCOO]-

507.18850

227.5

[M+CH3COO]-

521.20415

237.1

[M+Na-2H]-

483.16497

216.2

[M]+

462.18975

219.8

[M]-

462.19085

219.8

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

Chembl191163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe