PubChemLite - Jnj-26483327 (C22H25BrN4O2)

Structural Information

Molecular Formula

SMILES

CN1CCCCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Br)OC

InChI

InChI=1S/C22H25BrN4O2/c1-27-8-4-3-5-9-29-21-11-17-19(12-20(21)28-2)24-14-25-22(17)26-18-10-16(23)7-6-15(18)13-27/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,25,26)

InChIKey

JXDYOSVKVSQGJM-UHFFFAOYSA-N

Compound name

5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

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]+	457.12338	202.4
[M+Na]+	479.10532	210.9
[M-H]-	455.10882	201.7
[M+NH4]+	474.14992	208.8
[M+K]+	495.07926	200.4
[M+H-H2O]+	439.11336	201.8
[M+HCOO]-	501.11430	206.8
[M+CH3COO]-	515.12995	209.2
[M+Na-2H]-	477.09077	207.3
[M]+	456.11555	216.6
[M]-	456.11665	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12338

202.4

[M+Na]+

479.10532

210.9

[M-H]-

455.10882

201.7

[M+NH4]+

474.14992

208.8

[M+K]+

495.07926

200.4

[M+H-H2O]+

439.11336

201.8

[M+HCOO]-

501.11430

206.8

[M+CH3COO]-

515.12995

209.2

[M+Na-2H]-

477.09077

207.3

[M]+

456.11555

216.6

[M]-

456.11665

216.6

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

Jnj-26483327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe