PubChemLite - 110714-64-2 (C29H25NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C3C(=C(NC(=C3C(=O)OCC#C)C)C)C(=O)OC)C4=CC=CC=C4

InChI

InChI=1S/C29H25NO6/c1-6-15-35-29(33)23-18(4)30-17(3)22(28(32)34-5)24(23)20-13-10-14-21-25(31)16(2)26(36-27(20)21)19-11-8-7-9-12-19/h1,7-14,24,30H,15H2,2-5H3

InChIKey

CPFCWZAHJKHFEM-UHFFFAOYSA-N

Compound name

3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-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]+	484.17546	221.7
[M+Na]+	506.15740	232.0
[M-H]-	482.16090	226.8
[M+NH4]+	501.20200	225.3
[M+K]+	522.13134	224.5
[M+H-H2O]+	466.16544	204.7
[M+HCOO]-	528.16638	230.4
[M+CH3COO]-	542.18203	242.7
[M+Na-2H]-	504.14285	217.1
[M]+	483.16763	220.3
[M]-	483.16873	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.17546

221.7

[M+Na]+

506.15740

232.0

[M-H]-

482.16090

226.8

[M+NH4]+

501.20200

225.3

[M+K]+

522.13134

224.5

[M+H-H2O]+

466.16544

204.7

[M+HCOO]-

528.16638

230.4

[M+CH3COO]-

542.18203

242.7

[M+Na-2H]-

504.14285

217.1

[M]+

483.16763

220.3

[M]-

483.16873

220.3

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

110714-64-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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