PubChemLite - Chembl1096329 (C31H39ClN6O4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)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/C31H39ClN6O4/c1-6-8-12-37(13-9-7-2)19-38-24-11-10-22(32)17-23(24)27(30(38)39)35-31-34-18-21(29(33)36-31)14-20-15-25(40-3)28(42-5)26(16-20)41-4/h10-11,15-18H,6-9,12-14,19H2,1-5H3,(H2,33,34,36)/b35-27-

InChIKey

GQVHCPYUZTZNGW-LSWMGQQCSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibutylamino)methyl]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]+	595.27944	251.5
[M+Na]+	617.26138	257.7
[M-H]-	593.26488	260.3
[M+NH4]+	612.30598	254.6
[M+K]+	633.23532	251.7
[M+H-H2O]+	577.26942	238.3
[M+HCOO]-	639.27036	266.7
[M+CH3COO]-	653.28601	274.0
[M+Na-2H]-	615.24683	246.6
[M]+	594.27161	263.0
[M]-	594.27271	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.27944

251.5

[M+Na]+

617.26138

257.7

[M-H]-

593.26488

260.3

[M+NH4]+

612.30598

254.6

[M+K]+

633.23532

251.7

[M+H-H2O]+

577.26942

238.3

[M+HCOO]-

639.27036

266.7

[M+CH3COO]-

653.28601

274.0

[M+Na-2H]-

615.24683

246.6

[M]+

594.27161

263.0

[M]-

594.27271

263.0

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

Chembl1096329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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