PubChemLite - Ornithine derivative 29 (C31H36N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C31H36N2O6S/c1-21(2)19-33(40(37,38)23-16-14-22(3)15-17-23)29(30(34)35)13-8-18-32-31(36)39-20-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28/h4-7,9-12,14-17,21,28-29H,8,13,18-20H2,1-3H3,(H,32,36)(H,34,35)/t29-/m0/s1

InChIKey

LLBMYBKLRLGOHL-LJAQVGFWSA-N

Compound name

(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoic acid

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]+	565.23671	236.1
[M+Na]+	587.21865	236.2
[M-H]-	563.22215	242.4
[M+NH4]+	582.26325	242.5
[M+K]+	603.19259	233.8
[M+H-H2O]+	547.22669	227.8
[M+HCOO]-	609.22763	246.6
[M+CH3COO]-	623.24328	257.4
[M+Na-2H]-	585.20410	234.3
[M]+	564.22888	243.3
[M]-	564.22998	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23671

236.1

[M+Na]+

587.21865

236.2

[M-H]-

563.22215

242.4

[M+NH4]+

582.26325

242.5

[M+K]+

603.19259

233.8

[M+H-H2O]+

547.22669

227.8

[M+HCOO]-

609.22763

246.6

[M+CH3COO]-

623.24328

257.4

[M+Na-2H]-

585.20410

234.3

[M]+

564.22888

243.3

[M]-

564.22998

243.3

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

Ornithine derivative 29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe