510761-12-3 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C(=O)N5CCCCC5

InChI

InChI=1S/C23H27N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5,7,11,13,16,24H,2-4,6,8-10,12,14H2,1H3

InChIKey

RXUKCZLZYJAIKS-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-7-(oxolan-2-ylmethyl)-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	422.218676	203.4
[M+Na]+	444.200618	210.4
[M-H]-	420.204124	209.9
[M+NH4]+	439.245223	209.5
[M+K]+	460.174558	204.2
[M+H-H2O]+	404.208660	191.0
[M+HCOO]-	466.209601	214.7
[M+CH3COO]-	480.225251	210.5
[M+Na-2H]-	442.186066	203.0
[M]+	421.21085142	201.0
[M]-	421.21194858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.218676

203.4

[M+Na]+

444.200618

210.4

[M-H]-

420.204124

209.9

[M+NH4]+

439.245223

209.5

[M+K]+

460.174558

204.2

[M+H-H2O]+

404.208660

191.0

[M+HCOO]-

466.209601

214.7

[M+CH3COO]-

480.225251

210.5

[M+Na-2H]-

442.186066

203.0

[M]+

421.21085142

201.0

[M]-

421.21194858

201.0

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

510761-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe