PubChemLite - Cam 4515 (C29H27N3O4)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC5=CC=CC=C5O4

InChI

InChI=1S/C29H27N3O4/c1-32(18-20-9-3-2-4-10-20)28(33)26(16-22-17-30-25-13-7-6-12-24(22)25)31-29(34)35-19-23-15-21-11-5-8-14-27(21)36-23/h2-15,17,26,30H,16,18-19H2,1H3,(H,31,34)/t26-/m0/s1

InChIKey

YZFHBXJAFDXRJU-SANMLTNESA-N

Compound name

1-benzofuran-2-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-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]+	482.20744	215.2
[M+Na]+	504.18938	218.9
[M-H]-	480.19288	226.4
[M+NH4]+	499.23398	223.6
[M+K]+	520.16332	215.7
[M+H-H2O]+	464.19742	205.4
[M+HCOO]-	526.19836	236.0
[M+CH3COO]-	540.21401	223.2
[M+Na-2H]-	502.17483	216.0
[M]+	481.19961	220.5
[M]-	481.20071	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20744

215.2

[M+Na]+

504.18938

218.9

[M-H]-

480.19288

226.4

[M+NH4]+

499.23398

223.6

[M+K]+

520.16332

215.7

[M+H-H2O]+

464.19742

205.4

[M+HCOO]-

526.19836

236.0

[M+CH3COO]-

540.21401

223.2

[M+Na-2H]-

502.17483

216.0

[M]+

481.19961

220.5

[M]-

481.20071

220.5

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

Cam 4515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe