PubChemLite - 110714-54-0 (C35H40N2O6)

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)OCCN4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C35H40N2O6/c1-21(2)42-35(40)29-24(5)36-23(4)28(34(39)41-20-19-37-17-10-7-11-18-37)30(29)26-15-12-16-27-31(38)22(3)32(43-33(26)27)25-13-8-6-9-14-25/h6,8-9,12-16,21,30,36H,7,10-11,17-20H2,1-5H3

InChIKey

SRGWLQXCEWUSNL-UHFFFAOYSA-N

Compound name

3-O-(2-piperidin-1-ylethyl) 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]+	585.29592	247.3
[M+Na]+	607.27786	249.3
[M-H]-	583.28136	255.7
[M+NH4]+	602.32246	245.3
[M+K]+	623.25180	245.4
[M+H-H2O]+	567.28590	233.0
[M+HCOO]-	629.28684	253.4
[M+CH3COO]-	643.30249	260.6
[M+Na-2H]-	605.26331	239.7
[M]+	584.28809	247.8
[M]-	584.28919	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.29592

247.3

[M+Na]+

607.27786

249.3

[M-H]-

583.28136

255.7

[M+NH4]+

602.32246

245.3

[M+K]+

623.25180

245.4

[M+H-H2O]+

567.28590

233.0

[M+HCOO]-

629.28684

253.4

[M+CH3COO]-

643.30249

260.6

[M+Na-2H]-

605.26331

239.7

[M]+

584.28809

247.8

[M]-

584.28919

247.8

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

110714-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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