Mls001221262 (C26H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCC5CCCO5

InChI

InChI=1S/C26H27N5O3/c1-17-7-5-12-31-23(17)29-24-21(26(31)33)15-20(25(32)28-16-19-10-6-14-34-19)22(27)30(24)13-11-18-8-3-2-4-9-18/h2-5,7-9,12,15,19,27H,6,10-11,13-14,16H2,1H3,(H,28,32)

InChIKey

GDBXLWKJWBUEQZ-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	458.218676	211.9
[M+Na]+	480.200618	219.5
[M-H]-	456.204124	220.4
[M+NH4]+	475.245223	217.7
[M+K]+	496.174558	212.8
[M+H-H2O]+	440.208660	199.5
[M+HCOO]-	502.209601	228.8
[M+CH3COO]-	516.225251	219.5
[M+Na-2H]-	478.186066	214.1
[M]+	457.21085142	213.6
[M]-	457.21194858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.218676

211.9

[M+Na]+

480.200618

219.5

[M-H]-

456.204124

220.4

[M+NH4]+

475.245223

217.7

[M+K]+

496.174558

212.8

[M+H-H2O]+

440.208660

199.5

[M+HCOO]-

502.209601

228.8

[M+CH3COO]-

516.225251

219.5

[M+Na-2H]-

478.186066

214.1

[M]+

457.21085142

213.6

[M]-

457.21194858

213.6

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

Mls001221262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe