PubChemLite - Benzeneacetamide, n-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4h-pyran-2-yl]phenyl]-4-chloro-a-(1-methylethyl)- (C31H31ClN4O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=CC(C(=C(O3)N)C#N)C4=CC=C(C=C4)N(C)C

InChI

InChI=1S/C31H31ClN4O2/c1-19(2)29(22-5-11-23(32)12-6-22)31(37)35-24-13-7-21(8-14-24)28-17-26(27(18-33)30(34)38-28)20-9-15-25(16-10-20)36(3)4/h5-17,19,26,29H,34H2,1-4H3,(H,35,37)

InChIKey

COEGZYDTBUONTD-UHFFFAOYSA-N

Compound name

N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

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]+	527.22084	243.7
[M+Na]+	549.20278	250.2
[M-H]-	525.20628	253.1
[M+NH4]+	544.24738	246.7
[M+K]+	565.17672	242.7
[M+H-H2O]+	509.21082	226.1
[M+HCOO]-	571.21176	254.5
[M+CH3COO]-	585.22741	263.4
[M+Na-2H]-	547.18823	237.4
[M]+	526.21301	239.9
[M]-	526.21411	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22084

243.7

[M+Na]+

549.20278

250.2

[M-H]-

525.20628

253.1

[M+NH4]+

544.24738

246.7

[M+K]+

565.17672

242.7

[M+H-H2O]+

509.21082

226.1

[M+HCOO]-

571.21176

254.5

[M+CH3COO]-

585.22741

263.4

[M+Na-2H]-

547.18823

237.4

[M]+

526.21301

239.9

[M]-

526.21411

239.9

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

Benzeneacetamide, n-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4h-pyran-2-yl]phenyl]-4-chloro-a-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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