PubChemLite - Chembl1099061 (C27H31ClN6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H31ClN6O4/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

BPVKAPSAYKXYCG-SXBRIOAWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-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]+	539.21681	234.9
[M+Na]+	561.19875	243.1
[M-H]-	537.20225	244.5
[M+NH4]+	556.24335	240.4
[M+K]+	577.17269	237.7
[M+H-H2O]+	521.20679	222.5
[M+HCOO]-	583.20773	251.5
[M+CH3COO]-	597.22338	263.0
[M+Na-2H]-	559.18420	231.9
[M]+	538.20898	245.2
[M]-	538.21008	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21681

234.9

[M+Na]+

561.19875

243.1

[M-H]-

537.20225

244.5

[M+NH4]+

556.24335

240.4

[M+K]+

577.17269

237.7

[M+H-H2O]+

521.20679

222.5

[M+HCOO]-

583.20773

251.5

[M+CH3COO]-

597.22338

263.0

[M+Na-2H]-

559.18420

231.9

[M]+

538.20898

245.2

[M]-

538.21008

245.2

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

Chembl1099061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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