PubChemLite - 110714-53-9 (C30H30ClNO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H30ClNO6/c1-16(2)37-30(35)24-19(5)32-18(4)23(29(34)36-15-14-31)25(24)21-12-9-13-22-26(33)17(3)27(38-28(21)22)20-10-7-6-8-11-20/h6-13,16,25,32H,14-15H2,1-5H3

InChIKey

JXYMYGXRELORSQ-UHFFFAOYSA-N

Compound name

3-O-(2-chloroethyl) 5-O-propan-2-yl 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]+	536.18343	229.7
[M+Na]+	558.16537	237.0
[M-H]-	534.16887	238.4
[M+NH4]+	553.20997	233.5
[M+K]+	574.13931	232.8
[M+H-H2O]+	518.17341	218.9
[M+HCOO]-	580.17435	238.0
[M+CH3COO]-	594.19000	249.5
[M+Na-2H]-	556.15082	224.9
[M]+	535.17560	238.1
[M]-	535.17670	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.18343

229.7

[M+Na]+

558.16537

237.0

[M-H]-

534.16887

238.4

[M+NH4]+

553.20997

233.5

[M+K]+

574.13931

232.8

[M+H-H2O]+

518.17341

218.9

[M+HCOO]-

580.17435

238.0

[M+CH3COO]-

594.19000

249.5

[M+Na-2H]-

556.15082

224.9

[M]+

535.17560

238.1

[M]-

535.17670

238.1

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

110714-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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