PubChemLite - N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-l-alanine (C27H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)NC(=O)C1=CC2=C(C=C1)C(=C3N2CCOC4=CC=CC=C43)C5CCCCC5

InChI

InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)

InChIKey

LNQWELVSNCYKDU-UHFFFAOYSA-N

Compound name

2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid

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]+	447.22783	207.2
[M+Na]+	469.20977	210.5
[M-H]-	445.21327	215.0
[M+NH4]+	464.25437	216.4
[M+K]+	485.18371	210.4
[M+H-H2O]+	429.21781	200.4
[M+HCOO]-	491.21875	217.4
[M+CH3COO]-	505.23440	214.0
[M+Na-2H]-	467.19522	208.4
[M]+	446.22000	203.4
[M]-	446.22110	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.22783

207.2

[M+Na]+

469.20977

210.5

[M-H]-

445.21327

215.0

[M+NH4]+

464.25437

216.4

[M+K]+

485.18371

210.4

[M+H-H2O]+

429.21781

200.4

[M+HCOO]-

491.21875

217.4

[M+CH3COO]-

505.23440

214.0

[M+Na-2H]-

467.19522

208.4

[M]+

446.22000

203.4

[M]-

446.22110

203.4

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

N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-l-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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