PubChemLite - Lysine derivative 34 (C31H36N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C31H36N2O5S/c1-21(2)20-33(39(37,38)23-17-15-22(3)16-18-23)28(31(35)36)14-8-9-19-32-30(34)29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h4-7,10-13,15-18,21,28-29H,8-9,14,19-20H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1

InChIKey

MVDMGLVYSRWMHM-NDEPHWFRSA-N

Compound name

(2S)-6-(9H-fluorene-9-carbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]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]+	549.24178	233.5
[M+Na]+	571.22372	234.0
[M-H]-	547.22722	239.8
[M+NH4]+	566.26832	240.6
[M+K]+	587.19766	230.6
[M+H-H2O]+	531.23176	225.3
[M+HCOO]-	593.23270	243.8
[M+CH3COO]-	607.24835	255.9
[M+Na-2H]-	569.20917	231.2
[M]+	548.23395	239.5
[M]-	548.23505	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.24178

233.5

[M+Na]+

571.22372

234.0

[M-H]-

547.22722

239.8

[M+NH4]+

566.26832

240.6

[M+K]+

587.19766

230.6

[M+H-H2O]+

531.23176

225.3

[M+HCOO]-

593.23270

243.8

[M+CH3COO]-

607.24835

255.9

[M+Na-2H]-

569.20917

231.2

[M]+

548.23395

239.5

[M]-

548.23505

239.5

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

Lysine derivative 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe