PubChemLite - Nalpha-tert-butoxycarbonyl-nepsilon-carbobenzyloxy-l-lysine 4-nitrophenyl ester (C25H31N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C25H31N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)

InChIKey

FZHFJIODNQYXRK-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

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]+	502.21840	217.9
[M+Na]+	524.20034	216.0
[M-H]-	500.20384	222.6
[M+NH4]+	519.24494	218.0
[M+K]+	540.17428	211.7
[M+H-H2O]+	484.20838	212.0
[M+HCOO]-	546.20932	221.1
[M+CH3COO]-	560.22497	236.1
[M+Na-2H]-	522.18579	220.1
[M]+	501.21057	220.7
[M]-	501.21167	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21840

217.9

[M+Na]+

524.20034

216.0

[M-H]-

500.20384

222.6

[M+NH4]+

519.24494

218.0

[M+K]+

540.17428

211.7

[M+H-H2O]+

484.20838

212.0

[M+HCOO]-

546.20932

221.1

[M+CH3COO]-

560.22497

236.1

[M+Na-2H]-

522.18579

220.1

[M]+

501.21057

220.7

[M]-

501.21167

220.7

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

Nalpha-tert-butoxycarbonyl-nepsilon-carbobenzyloxy-l-lysine 4-nitrophenyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe