PubChemLite - Schembl8701594 (C19H17N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17N5O3/c1-3-24-16-12(5-4-8-20-16)18(25)23(2)15-7-6-13(22-17(15)24)11-9-14(19(26)27)21-10-11/h4-10,21H,3H2,1-2H3,(H,26,27)

InChIKey

CIJVJFOYVXBEGO-UHFFFAOYSA-N

Compound name

4-(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-5-yl)-1H-pyrrole-2-carboxylic 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]+	364.14043	189.7
[M+Na]+	386.12237	199.7
[M-H]-	362.12587	192.2
[M+NH4]+	381.16697	197.9
[M+K]+	402.09631	196.7
[M+H-H2O]+	346.13041	178.7
[M+HCOO]-	408.13135	201.3
[M+CH3COO]-	422.14700	197.9
[M+Na-2H]-	384.10782	190.4
[M]+	363.13260	188.1
[M]-	363.13370	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.14043

189.7

[M+Na]+

386.12237

199.7

[M-H]-

362.12587

192.2

[M+NH4]+

381.16697

197.9

[M+K]+

402.09631

196.7

[M+H-H2O]+

346.13041

178.7

[M+HCOO]-

408.13135

201.3

[M+CH3COO]-

422.14700

197.9

[M+Na-2H]-

384.10782

190.4

[M]+

363.13260

188.1

[M]-

363.13370

188.1

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

Schembl8701594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe