PubChemLite - 438458-53-8 (C28H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4)C(=O)OC(C)C

InChI

InChI=1S/C28H31N3O4S/c1-16(2)34-27(32)23-18(5)29-19(6)24(28(33)35-17(3)4)25(23)21-15-31(20-11-8-7-9-12-20)30-26(21)22-13-10-14-36-22/h7-17,25,29H,1-6H3

InChIKey

OVURACHIJMQNSM-UHFFFAOYSA-N

Compound name

dipropan-2-yl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

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]+	506.21080	222.1
[M+Na]+	528.19274	228.5
[M-H]-	504.19624	231.7
[M+NH4]+	523.23734	228.3
[M+K]+	544.16668	223.5
[M+H-H2O]+	488.20078	213.2
[M+HCOO]-	550.20172	233.1
[M+CH3COO]-	564.21737	239.9
[M+Na-2H]-	526.17819	212.0
[M]+	505.20297	229.0
[M]-	505.20407	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.21080

222.1

[M+Na]+

528.19274

228.5

[M-H]-

504.19624

231.7

[M+NH4]+

523.23734

228.3

[M+K]+

544.16668

223.5

[M+H-H2O]+

488.20078

213.2

[M+HCOO]-

550.20172

233.1

[M+CH3COO]-

564.21737

239.9

[M+Na-2H]-

526.17819

212.0

[M]+

505.20297

229.0

[M]-

505.20407

229.0

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

438458-53-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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