PubChemLite - Lysine derivative 50 (C32H40N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H40N4O5S/c1-22(2)20-36(42(39,40)24-17-15-23(3)16-18-24)30(31(37)35-33)14-8-9-19-34-32(38)41-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21,33H2,1-3H3,(H,34,38)(H,35,37)/t30-/m0/s1

InChIKey

BAHSSQJPVANRMV-PMERELPUSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-hydrazinyl-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]carbamate

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]+	593.27918	241.5
[M+Na]+	615.26112	240.1
[M-H]-	591.26462	248.1
[M+NH4]+	610.30572	246.6
[M+K]+	631.23506	237.8
[M+H-H2O]+	575.26916	232.3
[M+HCOO]-	637.27010	254.2
[M+CH3COO]-	651.28575	269.6
[M+Na-2H]-	613.24657	240.6
[M]+	592.27135	247.0
[M]-	592.27245	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.27918

241.5

[M+Na]+

615.26112

240.1

[M-H]-

591.26462

248.1

[M+NH4]+

610.30572

246.6

[M+K]+

631.23506

237.8

[M+H-H2O]+

575.26916

232.3

[M+HCOO]-

637.27010

254.2

[M+CH3COO]-

651.28575

269.6

[M+Na-2H]-

613.24657

240.6

[M]+

592.27135

247.0

[M]-

592.27245

247.0

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

Lysine derivative 50

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe