PubChemLite - 1449137-57-8 (C23H29N3O3)

Structural Information

Molecular Formula

SMILES

CC[C@H](C1=CC=CC=C1)NC(=O)C2=C3COCCN3C(=C2)C(=O)N4CCC[C@@H]4C

InChI

InChI=1S/C23H29N3O3/c1-3-19(17-9-5-4-6-10-17)24-22(27)18-14-20(26-12-13-29-15-21(18)26)23(28)25-11-7-8-16(25)2/h4-6,9-10,14,16,19H,3,7-8,11-13,15H2,1-2H3,(H,24,27)/t16-,19+/m0/s1

InChIKey

LLAVWQQOTBFOFF-QFBILLFUSA-N

Compound name

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

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]+	396.22818	197.5
[M+Na]+	418.21012	199.6
[M-H]-	394.21362	205.2
[M+NH4]+	413.25472	208.0
[M+K]+	434.18406	196.7
[M+H-H2O]+	378.21816	188.3
[M+HCOO]-	440.21910	211.1
[M+CH3COO]-	454.23475	223.7
[M+Na-2H]-	416.19557	192.3
[M]+	395.22035	194.8
[M]-	395.22145	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.22818

197.5

[M+Na]+

418.21012

199.6

[M-H]-

394.21362

205.2

[M+NH4]+

413.25472

208.0

[M+K]+

434.18406

196.7

[M+H-H2O]+

378.21816

188.3

[M+HCOO]-

440.21910

211.1

[M+CH3COO]-

454.23475

223.7

[M+Na-2H]-

416.19557

192.3

[M]+

395.22035

194.8

[M]-

395.22145

194.8

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

1449137-57-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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