PubChemLite - Calpurnine (C20H27N3O3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5

InChI

InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1

InChIKey

YFRYJFMFQOBOSY-YDRHNJASSA-N

Compound name

[(1S,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-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]+	358.21251	185.0
[M+Na]+	380.19445	186.7
[M-H]-	356.19795	184.6
[M+NH4]+	375.23905	197.0
[M+K]+	396.16839	180.9
[M+H-H2O]+	340.20249	174.6
[M+HCOO]-	402.20343	188.0
[M+CH3COO]-	416.21908	190.3
[M+Na-2H]-	378.17990	182.9
[M]+	357.20468	175.3
[M]-	357.20578	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.21251

185.0

[M+Na]+

380.19445

186.7

[M-H]-

356.19795

184.6

[M+NH4]+

375.23905

197.0

[M+K]+

396.16839

180.9

[M+H-H2O]+

340.20249

174.6

[M+HCOO]-

402.20343

188.0

[M+CH3COO]-

416.21908

190.3

[M+Na-2H]-

378.17990

182.9

[M]+

357.20468

175.3

[M]-

357.20578

175.3

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

Calpurnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe