PubChemLite - Lysine derivative 26 (C29H34N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C29H34N2O6S2/c1-20(2)18-31(39(35,36)27-15-9-17-38-27)26(28(32)33)14-7-8-16-30-29(34)37-19-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,9-13,15,17,20,25-26H,7-8,14,16,18-19H2,1-2H3,(H,30,34)(H,32,33)/t26-/m0/s1

InChIKey

VBDZKMDDVRLKNW-SANMLTNESA-N

Compound name

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(thiophen-2-ylsulfonyl)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]+	571.19313	237.5
[M+Na]+	593.17507	237.8
[M-H]-	569.17857	243.6
[M+NH4]+	588.21967	245.9
[M+K]+	609.14901	235.1
[M+H-H2O]+	553.18311	231.8
[M+HCOO]-	615.18405	244.6
[M+CH3COO]-	629.19970	253.0
[M+Na-2H]-	591.16052	235.8
[M]+	570.18530	246.3
[M]-	570.18640	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.19313

237.5

[M+Na]+

593.17507

237.8

[M-H]-

569.17857

243.6

[M+NH4]+

588.21967

245.9

[M+K]+

609.14901

235.1

[M+H-H2O]+

553.18311

231.8

[M+HCOO]-

615.18405

244.6

[M+CH3COO]-

629.19970

253.0

[M+Na-2H]-

591.16052

235.8

[M]+

570.18530

246.3

[M]-

570.18640

246.3

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

Lysine derivative 26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe