PubChemLite - Bdbm2094 (C26H25N5O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)C3=CC=CN3)N(C(=O)C4=C1N=CC(=C4)CCC5=CC=CC=C5)C

InChI

InChI=1S/C26H25N5O/c1-3-31-24-20(16-19(17-28-24)12-11-18-8-5-4-6-9-18)26(32)30(2)23-14-13-22(29-25(23)31)21-10-7-15-27-21/h4-10,13-17,27H,3,11-12H2,1-2H3

InChIKey

SCSCSULICXWXAV-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-(2-phenylethyl)-5-(1H-pyrrol-2-yl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-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]+	424.21318	211.7
[M+Na]+	446.19512	220.8
[M-H]-	422.19862	217.2
[M+NH4]+	441.23972	217.8
[M+K]+	462.16906	214.7
[M+H-H2O]+	406.20316	198.3
[M+HCOO]-	468.20410	223.7
[M+CH3COO]-	482.21975	218.4
[M+Na-2H]-	444.18057	211.7
[M]+	423.20535	209.6
[M]-	423.20645	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.21318

211.7

[M+Na]+

446.19512

220.8

[M-H]-

422.19862

217.2

[M+NH4]+

441.23972

217.8

[M+K]+

462.16906

214.7

[M+H-H2O]+

406.20316

198.3

[M+HCOO]-

468.20410

223.7

[M+CH3COO]-

482.21975

218.4

[M+Na-2H]-

444.18057

211.7

[M]+

423.20535

209.6

[M]-

423.20645

209.6

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

Bdbm2094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe