PubChemLite - Schembl13688439 (C23H34N4O6)

Structural Information

Molecular Formula

SMILES

CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C23H34N4O6/c1-7-11-16(25-22(32)33-23(2,3)4)19(29)20(30)24-14-17(28)26-18(21(31)27(5)6)15-12-9-8-10-13-15/h8-10,12-13,16,18H,7,11,14H2,1-6H3,(H,24,30)(H,25,32)(H,26,28)/t16?,18-/m0/s1

InChIKey

SJXHIEQLZSRBPU-DAFXYXGESA-N

Compound name

tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-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]+	463.25511	212.6
[M+Na]+	485.23705	210.4
[M-H]-	461.24055	215.7
[M+NH4]+	480.28165	222.2
[M+K]+	501.21099	213.0
[M+H-H2O]+	445.24509	203.7
[M+HCOO]-	507.24603	207.8
[M+CH3COO]-	521.26168	247.8
[M+Na-2H]-	483.22250	208.1
[M]+	462.24728	215.4
[M]-	462.24838	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25511

212.6

[M+Na]+

485.23705

210.4

[M-H]-

461.24055

215.7

[M+NH4]+

480.28165

222.2

[M+K]+

501.21099

213.0

[M+H-H2O]+

445.24509

203.7

[M+HCOO]-

507.24603

207.8

[M+CH3COO]-

521.26168

247.8

[M+Na-2H]-

483.22250

208.1

[M]+

462.24728

215.4

[M]-

462.24838

215.4

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

Schembl13688439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe