PubChemLite - Lysine derivative 49 (C32H39N3O6S)

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)NO

InChI

InChI=1S/C32H39N3O6S/c1-22(2)20-35(42(39,40)24-17-15-23(3)16-18-24)30(31(36)34-38)14-8-9-19-33-32(37)41-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30,38H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,34,36)/t30-/m0/s1

InChIKey

HJCSZMZFEYXXLI-PMERELPUSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-(hydroxyamino)-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]+	594.26328	241.3
[M+Na]+	616.24522	240.0
[M-H]-	592.24872	247.2
[M+NH4]+	611.28982	246.2
[M+K]+	632.21916	237.9
[M+H-H2O]+	576.25326	232.6
[M+HCOO]-	638.25420	252.5
[M+CH3COO]-	652.26985	264.9
[M+Na-2H]-	614.23067	240.5
[M]+	593.25545	248.1
[M]-	593.25655	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.26328

241.3

[M+Na]+

616.24522

240.0

[M-H]-

592.24872

247.2

[M+NH4]+

611.28982

246.2

[M+K]+

632.21916

237.9

[M+H-H2O]+

576.25326

232.6

[M+HCOO]-

638.25420

252.5

[M+CH3COO]-

652.26985

264.9

[M+Na-2H]-

614.23067

240.5

[M]+

593.25545

248.1

[M]-

593.25655

248.1

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

Lysine derivative 49

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe