PubChemLite - Snj-1945 (C25H37N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC

InChI

InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1

InChIKey

PMEQLUMDXFJNRY-SFTDATJTSA-N

Compound name

2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-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]+	492.27043	211.3
[M+Na]+	514.25237	210.0
[M-H]-	490.25587	216.1
[M+NH4]+	509.29697	212.2
[M+K]+	530.22631	208.5
[M+H-H2O]+	474.26041	202.5
[M+HCOO]-	536.26135	229.7
[M+CH3COO]-	550.27700	247.8
[M+Na-2H]-	512.23782	206.6
[M]+	491.26260	218.6
[M]-	491.26370	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.27043

211.3

[M+Na]+

514.25237

210.0

[M-H]-

490.25587

216.1

[M+NH4]+

509.29697

212.2

[M+K]+

530.22631

208.5

[M+H-H2O]+

474.26041

202.5

[M+HCOO]-

536.26135

229.7

[M+CH3COO]-

550.27700

247.8

[M+Na-2H]-

512.23782

206.6

[M]+

491.26260

218.6

[M]-

491.26370

218.6

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

Snj-1945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe