96372-77-9 (C29H25N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C29H25N3O3/c33-28(31-24-15-14-21-10-4-5-11-22(21)16-24)27(17-23-18-30-26-13-7-6-12-25(23)26)32-29(34)35-19-20-8-2-1-3-9-20/h1-16,18,27,30H,17,19H2,(H,31,33)(H,32,34)/t27-/m0/s1

InChIKey

KPFAZTFQEMFWTC-MHZLTWQESA-N

Compound name

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]carbamate

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]+	464.196876	208.1
[M+Na]+	486.178818	211.2
[M-H]-	462.182324	216.3
[M+NH4]+	481.223423	215.9
[M+K]+	502.152758	204.5
[M+H-H2O]+	446.186860	197.1
[M+HCOO]-	508.187801	227.0
[M+CH3COO]-	522.203451	215.0
[M+Na-2H]-	484.164266	211.5
[M]+	463.18905142	208.0
[M]-	463.19014858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.196876

208.1

[M+Na]+

486.178818

211.2

[M-H]-

462.182324

216.3

[M+NH4]+

481.223423

215.9

[M+K]+

502.152758

204.5

[M+H-H2O]+

446.186860

197.1

[M+HCOO]-

508.187801

227.0

[M+CH3COO]-

522.203451

215.0

[M+Na-2H]-

484.164266

211.5

[M]+

463.18905142

208.0

[M]-

463.19014858

208.0

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

96372-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe