PubChemLite - Fce 25068 (C19H20N4O3)

Structural Information

Molecular Formula

SMILES

C[N+]1(C[C@@H](C2=CC3=C4C(=CNC4=CC=C3)C[C@H]21)CN5CC(=O)NC5=O)[O-]

InChI

InChI=1S/C19H20N4O3/c1-23(26)10-13(8-22-9-17(24)21-19(22)25)14-5-11-3-2-4-15-18(11)12(7-20-15)6-16(14)23/h2-5,7,13,16,20H,6,8-10H2,1H3,(H,21,24,25)/t13-,16+,23?/m0/s1

InChIKey

JLHBAWJYPHWGCU-RPYGVECJSA-N

Compound name

1-[[(4S,7R)-6-methyl-6-oxido-11-aza-6-azoniatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl]imidazolidine-2,4-dione

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]+	353.16081	188.0
[M+Na]+	375.14275	196.4
[M-H]-	351.14625	191.4
[M+NH4]+	370.18735	203.2
[M+K]+	391.11669	186.2
[M+H-H2O]+	335.15079	183.4
[M+HCOO]-	397.15173	199.3
[M+CH3COO]-	411.16738	200.9
[M+Na-2H]-	373.12820	188.2
[M]+	352.15298	181.9
[M]-	352.15408	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.16081

188.0

[M+Na]+

375.14275

196.4

[M-H]-

351.14625

191.4

[M+NH4]+

370.18735

203.2

[M+K]+

391.11669

186.2

[M+H-H2O]+

335.15079

183.4

[M+HCOO]-

397.15173

199.3

[M+CH3COO]-

411.16738

200.9

[M+Na-2H]-

373.12820

188.2

[M]+

352.15298

181.9

[M]-

352.15408

181.9

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

Fce 25068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe