PubChemLite - 807640-87-5 (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	200.1
[M+Na]+	479.10532	205.2
[M+NH4]+	474.14992	203.0
[M+K]+	495.07926	202.9
[M-H]-	455.10882	201.6
[M+Na-2H]-	477.09077	199.8
[M]+	456.11555	200.0
[M]-	456.11665	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12338

200.1

[M+Na]+

479.10532

205.2

[M+NH4]+

474.14992

203.0

[M+K]+

495.07926

202.9

[M-H]-

455.10882

201.6

[M+Na-2H]-

477.09077

199.8

[M]+

456.11555

200.0

[M]-

456.11665

200.0

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

807640-87-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe