PubChemLite - Chembl1095713 (C27H31BrN6O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CN1C2=C(C=C(C=C2)Br)/C(=N/C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)/C1=O

InChI

InChI=1S/C27H31BrN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-

InChIKey

BUQFXEOUQFPSGK-SXBRIOAWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-(diethylaminomethyl)indol-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]+	583.16628	231.7
[M+Na]+	605.14822	240.6
[M-H]-	581.15172	243.0
[M+NH4]+	600.19282	238.4
[M+K]+	621.12216	229.0
[M+H-H2O]+	565.15626	224.9
[M+HCOO]-	627.15720	250.1
[M+CH3COO]-	641.17285	264.1
[M+Na-2H]-	603.13367	230.3
[M]+	582.15845	256.9
[M]-	582.15955	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.16628

231.7

[M+Na]+

605.14822

240.6

[M-H]-

581.15172

243.0

[M+NH4]+

600.19282

238.4

[M+K]+

621.12216

229.0

[M+H-H2O]+

565.15626

224.9

[M+HCOO]-

627.15720

250.1

[M+CH3COO]-

641.17285

264.1

[M+Na-2H]-

603.13367

230.3

[M]+

582.15845

256.9

[M]-

582.15955

256.9

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

Chembl1095713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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