PubChemLite - 108914-37-0 (C27H28N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2COC(O2)(C)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C27H28N2O8/c1-16-22(25(30)34-4)24(18-9-8-12-20(13-18)29(32)33)23(17(2)28-16)26(31)35-14-21-15-36-27(3,37-21)19-10-6-5-7-11-19/h5-13,21,24,28H,14-15H2,1-4H3

InChIKey

URYVJXHCZHIXBN-UHFFFAOYSA-N

Compound name

3-O-methyl 5-O-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-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]+	509.19185	221.7
[M+Na]+	531.17379	224.2
[M-H]-	507.17729	233.0
[M+NH4]+	526.21839	225.1
[M+K]+	547.14773	219.6
[M+H-H2O]+	491.18183	216.0
[M+HCOO]-	553.18277	235.9
[M+CH3COO]-	567.19842	234.4
[M+Na-2H]-	529.15924	221.1
[M]+	508.18402	223.1
[M]-	508.18512	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.19185

221.7

[M+Na]+

531.17379

224.2

[M-H]-

507.17729

233.0

[M+NH4]+

526.21839

225.1

[M+K]+

547.14773

219.6

[M+H-H2O]+

491.18183

216.0

[M+HCOO]-

553.18277

235.9

[M+CH3COO]-

567.19842

234.4

[M+Na-2H]-

529.15924

221.1

[M]+

508.18402

223.1

[M]-

508.18512

223.1

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

108914-37-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe