CID 393594

Mrs-1191

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C

InChI

InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3

InChIKey

SNVFDPHQAOXWJZ-UHFFFAOYSA-N

Compound name

5-O-benzyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

2
Annotation Hits: 47
References: 2530
Patents: 477.194 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

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]+	478.20128	225.2
[M+Na]+	500.18322	231.8
[M-H]-	476.18672	229.8
[M+NH4]+	495.22782	228.2
[M+K]+	516.15716	221.1
[M+H-H2O]+	460.19126	206.9
[M+HCOO]-	522.19220	235.0
[M+CH3COO]-	536.20785	236.4
[M+Na-2H]-	498.16867	220.6
[M]+	477.19345	218.7
[M]-	477.19455	218.7

Literature stripe

Patent stripe