PubChemLite - 132031-81-3 (C26H35N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)NC3CC3)C)C

InChI

InChI=1S/C26H35N3O5/c1-4-5-6-7-8-11-16-34-26(31)23-18(3)27-17(2)22(25(30)28-19-14-15-19)24(23)20-12-9-10-13-21(20)29(32)33/h9-10,12-13,19,24,27H,4-8,11,14-16H2,1-3H3,(H,28,30)

InChIKey

IAWVGADTHVEXRD-UHFFFAOYSA-N

Compound name

octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

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]+	470.26494	207.5
[M+Na]+	492.24688	210.6
[M-H]-	468.25038	213.8
[M+NH4]+	487.29148	208.2
[M+K]+	508.22082	200.1
[M+H-H2O]+	452.25492	202.5
[M+HCOO]-	514.25586	225.2
[M+CH3COO]-	528.27151	234.6
[M+Na-2H]-	490.23233	206.1
[M]+	469.25711	210.3
[M]-	469.25821	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26494

207.5

[M+Na]+

492.24688

210.6

[M-H]-

468.25038

213.8

[M+NH4]+

487.29148

208.2

[M+K]+

508.22082

200.1

[M+H-H2O]+

452.25492

202.5

[M+HCOO]-

514.25586

225.2

[M+CH3COO]-

528.27151

234.6

[M+Na-2H]-

490.23233

206.1

[M]+

469.25711

210.3

[M]-

469.25821

210.3

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

132031-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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