PubChemLite - 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]+	464.19688	208.1
[M+Na]+	486.17882	211.2
[M-H]-	462.18232	216.3
[M+NH4]+	481.22342	215.9
[M+K]+	502.15276	204.5
[M+H-H2O]+	446.18686	197.1
[M+HCOO]-	508.18780	227.0
[M+CH3COO]-	522.20345	215.0
[M+Na-2H]-	484.16427	211.5
[M]+	463.18905	208.0
[M]-	463.19015	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19688

208.1

[M+Na]+

486.17882

211.2

[M-H]-

462.18232

216.3

[M+NH4]+

481.22342

215.9

[M+K]+

502.15276

204.5

[M+H-H2O]+

446.18686

197.1

[M+HCOO]-

508.18780

227.0

[M+CH3COO]-

522.20345

215.0

[M+Na-2H]-

484.16427

211.5

[M]+

463.18905

208.0

[M]-

463.19015

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

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