PubChemLite - 476483-59-7 (C27H27ClN4O6)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C=C(C=C3)[N+](=O)[O-])Cl)N)C#N)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C1)C

InChI

InChI=1S/C27H27ClN4O6/c1-27(2)11-19-24(20(33)12-27)23(14-8-21(36-3)25(38-5)22(9-14)37-4)16(13-29)26(30)31(19)18-7-6-15(32(34)35)10-17(18)28/h6-10,23H,11-12,30H2,1-5H3

InChIKey

UMDZKICVRJICNB-UHFFFAOYSA-N

Compound name

2-amino-1-(2-chloro-4-nitrophenyl)-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	539.16918	234.1
[M+Na]+	561.15112	243.5
[M-H]-	537.15462	240.3
[M+NH4]+	556.19572	239.5
[M+K]+	577.12506	232.5
[M+H-H2O]+	521.15916	222.2
[M+HCOO]-	583.16010	243.1
[M+CH3COO]-	597.17575	254.3
[M+Na-2H]-	559.13657	232.3
[M]+	538.16135	232.5
[M]-	538.16245	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16918

234.1

[M+Na]+

561.15112

243.5

[M-H]-

537.15462

240.3

[M+NH4]+

556.19572

239.5

[M+K]+

577.12506

232.5

[M+H-H2O]+

521.15916

222.2

[M+HCOO]-

583.16010

243.1

[M+CH3COO]-

597.17575

254.3

[M+Na-2H]-

559.13657

232.3

[M]+

538.16135

232.5

[M]-

538.16245

232.5

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

476483-59-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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