PubChemLite - Vulm 993 (C25H30ClNO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)Cl)C(=O)OCC3COC4(O3)CCCC4)C)C

InChI

InChI=1S/C25H30ClNO6/c1-4-30-23(28)20-15(2)27-16(3)21(22(20)17-8-7-9-18(26)12-17)24(29)31-13-19-14-32-25(33-19)10-5-6-11-25/h7-9,12,19,22,27H,4-6,10-11,13-14H2,1-3H3

InChIKey

GDMNURLVWVGYHR-UHFFFAOYSA-N

Compound name

5-O-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl) 3-O-ethyl 4-(3-chlorophenyl)-2,6-dimethyl-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]+	476.18346	214.2
[M+Na]+	498.16540	219.2
[M-H]-	474.16890	224.4
[M+NH4]+	493.21000	223.8
[M+K]+	514.13934	216.5
[M+H-H2O]+	458.17344	207.5
[M+HCOO]-	520.17438	222.1
[M+CH3COO]-	534.19003	230.0
[M+Na-2H]-	496.15085	207.9
[M]+	475.17563	217.6
[M]-	475.17673	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18346

214.2

[M+Na]+

498.16540

219.2

[M-H]-

474.16890

224.4

[M+NH4]+

493.21000

223.8

[M+K]+

514.13934

216.5

[M+H-H2O]+

458.17344

207.5

[M+HCOO]-

520.17438

222.1

[M+CH3COO]-

534.19003

230.0

[M+Na-2H]-

496.15085

207.9

[M]+

475.17563

217.6

[M]-

475.17673

217.6

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

Vulm 993

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe