PubChemLite - Lysine derivative 19 (C32H36N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36)/t30-/m0/s1

InChIKey

BZXPRPQYBKHJGU-PMERELPUSA-N

Compound name

(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic 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]+	577.23671	224.9
[M+Na]+	599.21865	226.7
[M-H]-	575.22215	234.0
[M+NH4]+	594.26325	226.5
[M+K]+	615.19259	222.3
[M+H-H2O]+	559.22669	217.8
[M+HCOO]-	621.22763	236.8
[M+CH3COO]-	635.24328	257.8
[M+Na-2H]-	597.20410	225.0
[M]+	576.22888	234.1
[M]-	576.22998	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.23671

224.9

[M+Na]+

599.21865

226.7

[M-H]-

575.22215

234.0

[M+NH4]+

594.26325

226.5

[M+K]+

615.19259

222.3

[M+H-H2O]+

559.22669

217.8

[M+HCOO]-

621.22763

236.8

[M+CH3COO]-

635.24328

257.8

[M+Na-2H]-

597.20410

225.0

[M]+

576.22888

234.1

[M]-

576.22998

234.1

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

Lysine derivative 19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe