PubChemLite - Chembl1095658 (C34H36BrN7O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCN(CC5)CC6=CC=CC=C6

InChI

InChI=1S/C34H36BrN7O4/c1-44-28-16-23(17-29(45-2)31(28)46-3)15-24-19-37-34(39-32(24)36)38-30-26-18-25(35)9-10-27(26)42(33(30)43)21-41-13-11-40(12-14-41)20-22-7-5-4-6-8-22/h4-10,16-19H,11-15,20-21H2,1-3H3,(H2,36,37,39)/b38-30-

InChIKey

GPXLMHLDNSCKGI-ZREQDNEKSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[(4-benzylpiperazin-1-yl)methyl]-5-bromoindol-2-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]+	686.20851	256.3
[M+Na]+	708.19045	262.0
[M-H]-	684.19395	268.2
[M+NH4]+	703.23505	254.7
[M+K]+	724.16439	249.0
[M+H-H2O]+	668.19849	247.3
[M+HCOO]-	730.19943	266.2
[M+CH3COO]-	744.21508	260.6
[M+Na-2H]-	706.17590	252.2
[M]+	685.20068	274.7
[M]-	685.20178	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.20851

256.3

[M+Na]+

708.19045

262.0

[M-H]-

684.19395

268.2

[M+NH4]+

703.23505

254.7

[M+K]+

724.16439

249.0

[M+H-H2O]+

668.19849

247.3

[M+HCOO]-

730.19943

266.2

[M+CH3COO]-

744.21508

260.6

[M+Na-2H]-

706.17590

252.2

[M]+

685.20068

274.7

[M]-

685.20178

274.7

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

Chembl1095658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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