PubChemLite - Sr 1308 (C25H30N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2COC3(O2)CCCCC3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C25H30N2O8/c1-15-20(23(28)32-3)22(17-8-7-9-18(12-17)27(30)31)21(16(2)26-15)24(29)33-13-19-14-34-25(35-19)10-5-4-6-11-25/h7-9,12,19,22,26H,4-6,10-11,13-14H2,1-3H3

InChIKey

HWLHCKNUCMUAMM-UHFFFAOYSA-N

Compound name

5-O-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) 3-O-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]+	487.20751	215.4
[M+Na]+	509.18945	215.9
[M-H]-	485.19295	224.5
[M+NH4]+	504.23405	219.9
[M+K]+	525.16339	211.5
[M+H-H2O]+	469.19749	210.5
[M+HCOO]-	531.19843	226.1
[M+CH3COO]-	545.21408	228.9
[M+Na-2H]-	507.17490	214.4
[M]+	486.19968	212.5
[M]-	486.20078	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20751

215.4

[M+Na]+

509.18945

215.9

[M-H]-

485.19295

224.5

[M+NH4]+

504.23405

219.9

[M+K]+

525.16339

211.5

[M+H-H2O]+

469.19749

210.5

[M+HCOO]-

531.19843

226.1

[M+CH3COO]-

545.21408

228.9

[M+Na-2H]-

507.17490

214.4

[M]+

486.19968

212.5

[M]-

486.20078

212.5

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

Sr 1308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe