PubChemLite - Schembl22959072 (C27H28N8O2)

Structural Information

Molecular Formula

SMILES

CCOC1=CN2C(=C3C=NNC3=N2)C(=C1)C4=CN=C(C=C4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC

InChI

InChI=1S/C27H28N8O2/c1-3-37-21-9-22(26-23-12-30-31-27(23)32-35(26)16-21)18-5-6-24(28-11-18)33-14-19-8-20(15-33)34(19)13-17-4-7-25(36-2)29-10-17/h4-7,9-12,16,19-20H,3,8,13-15H2,1-2H3,(H,31,32)

InChIKey

NYFLTHPPVNMNFL-UHFFFAOYSA-N

Compound name

10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

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]+	497.24080	214.8
[M+Na]+	519.22274	221.3
[M-H]-	495.22624	214.8
[M+NH4]+	514.26734	213.7
[M+K]+	535.19668	216.5
[M+H-H2O]+	479.23078	196.8
[M+HCOO]-	541.23172	218.1
[M+CH3COO]-	555.24737	218.4
[M+Na-2H]-	517.20819	216.5
[M]+	496.23297	229.3
[M]-	496.23407	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.24080

214.8

[M+Na]+

519.22274

221.3

[M-H]-

495.22624

214.8

[M+NH4]+

514.26734

213.7

[M+K]+

535.19668

216.5

[M+H-H2O]+

479.23078

196.8

[M+HCOO]-

541.23172

218.1

[M+CH3COO]-

555.24737

218.4

[M+Na-2H]-

517.20819

216.5

[M]+

496.23297

229.3

[M]-

496.23407

229.3

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

Schembl22959072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe