PubChemLite - Lysine derivative 22 (C32H36N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H36N2O5/c1-22(2)20-34(30(35)23-12-4-3-5-13-23)29(31(36)37)18-10-11-19-33-32(38)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21H2,1-2H3,(H,33,38)(H,36,37)/t29-/m0/s1

InChIKey

SNDWZSJWKANRDD-LJAQVGFWSA-N

Compound name

(2S)-2-[benzoyl(2-methylpropyl)amino]-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]+	529.26973	232.1
[M+Na]+	551.25167	230.7
[M-H]-	527.25517	238.1
[M+NH4]+	546.29627	239.0
[M+K]+	567.22561	228.0
[M+H-H2O]+	511.25971	222.2
[M+HCOO]-	573.26065	247.4
[M+CH3COO]-	587.27630	253.9
[M+Na-2H]-	549.23712	227.6
[M]+	528.26190	235.5
[M]-	528.26300	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.26973

232.1

[M+Na]+

551.25167

230.7

[M-H]-

527.25517

238.1

[M+NH4]+

546.29627

239.0

[M+K]+

567.22561

228.0

[M+H-H2O]+

511.25971

222.2

[M+HCOO]-

573.26065

247.4

[M+CH3COO]-

587.27630

253.9

[M+Na-2H]-

549.23712

227.6

[M]+

528.26190

235.5

[M]-

528.26300

235.5

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

Lysine derivative 22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe