PubChemLite - Schembl29726005 (C25H22BrN7O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2C[C@@](C(=O)C3C2C(=CN3)C4=CN=C(C(=O)N4)C5=CNC6=C5C=CC(=C6)Br)(C7=C1NC(=N7)N)O

InChI

InChI=1S/C25H22BrN7O3/c1-9-12-5-25(36,21-18(9)32-24(27)33-21)22(34)20-17(12)14(7-29-20)16-8-30-19(23(35)31-16)13-6-28-15-4-10(26)2-3-11(13)15/h2-4,6-9,12,17,20,28-29,36H,5H2,1H3,(H,31,35)(H3,27,32,33)/t9-,12-,17?,20?,25-/m0/s1

InChIKey

IIJUQWOGZFHFTN-FHUFSZDOSA-N

Compound name

(1S,7S,8R)-4-amino-10-[5-(6-bromo-1H-indol-3-yl)-6-oxo-1H-pyrazin-2-yl]-1-hydroxy-7-methyl-3,5,12-triazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,10-trien-14-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]+	548.10402	215.3
[M+Na]+	570.08596	227.1
[M-H]-	546.08946	219.5
[M+NH4]+	565.13056	224.9
[M+K]+	586.05990	212.8
[M+H-H2O]+	530.09400	214.4
[M+HCOO]-	592.09494	218.9
[M+CH3COO]-	606.11059	222.1
[M+Na-2H]-	568.07141	213.0
[M]+	547.09619	230.0
[M]-	547.09729	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.10402

215.3

[M+Na]+

570.08596

227.1

[M-H]-

546.08946

219.5

[M+NH4]+

565.13056

224.9

[M+K]+

586.05990

212.8

[M+H-H2O]+

530.09400

214.4

[M+HCOO]-

592.09494

218.9

[M+CH3COO]-

606.11059

222.1

[M+Na-2H]-

568.07141

213.0

[M]+

547.09619

230.0

[M]-

547.09729

230.0

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

Schembl29726005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe