PubChemLite - 1101854-58-3 (C27H24N2O9)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2

InChIKey

SEGYOKHGGFKMCX-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-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]+	521.15548	210.7
[M+Na]+	543.13742	210.5
[M-H]-	519.14092	224.0
[M+NH4]+	538.18202	211.6
[M+K]+	559.11136	208.9
[M+H-H2O]+	503.14546	207.4
[M+HCOO]-	565.14640	219.4
[M+CH3COO]-	579.16205	233.6
[M+Na-2H]-	541.12287	214.8
[M]+	520.14765	209.8
[M]-	520.14875	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15548

210.7

[M+Na]+

543.13742

210.5

[M-H]-

519.14092

224.0

[M+NH4]+

538.18202

211.6

[M+K]+

559.11136

208.9

[M+H-H2O]+

503.14546

207.4

[M+HCOO]-

565.14640

219.4

[M+CH3COO]-

579.16205

233.6

[M+Na-2H]-

541.12287

214.8

[M]+

520.14765

209.8

[M]-

520.14875

209.8

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

1101854-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe