PubChemLite - Uki-1 (C32H47N5O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1

InChIKey

ISJSHQTWOHGCMM-NDEPHWFRSA-N

Compound name

ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate

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]+	614.33708	243.9
[M+Na]+	636.31902	240.8
[M-H]-	612.32252	247.9
[M+NH4]+	631.36362	241.5
[M+K]+	652.29296	238.4
[M+H-H2O]+	596.32706	233.7
[M+HCOO]-	658.32800	247.3
[M+CH3COO]-	672.34365	273.6
[M+Na-2H]-	634.30447	235.3
[M]+	613.32925	243.4
[M]-	613.33035	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.33708

243.9

[M+Na]+

636.31902

240.8

[M-H]-

612.32252

247.9

[M+NH4]+

631.36362

241.5

[M+K]+

652.29296

238.4

[M+H-H2O]+

596.32706

233.7

[M+HCOO]-

658.32800

247.3

[M+CH3COO]-

672.34365

273.6

[M+Na-2H]-

634.30447

235.3

[M]+

613.32925

243.4

[M]-

613.33035

243.4

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

Uki-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe