PubChemLite - (2s)-5-{[(tert-butoxy)carbonyl]amino}-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid (C25H30N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1

InChIKey

JOOIZTMAHNLNHE-NRFANRHFSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic 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]+	455.21768	209.7
[M+Na]+	477.19962	211.2
[M-H]-	453.20312	212.5
[M+NH4]+	472.24422	220.4
[M+K]+	493.17356	209.4
[M+H-H2O]+	437.20766	202.5
[M+HCOO]-	499.20860	225.6
[M+CH3COO]-	513.22425	235.2
[M+Na-2H]-	475.18507	210.0
[M]+	454.20985	214.0
[M]-	454.21095	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21768

209.7

[M+Na]+

477.19962

211.2

[M-H]-

453.20312

212.5

[M+NH4]+

472.24422

220.4

[M+K]+

493.17356

209.4

[M+H-H2O]+

437.20766

202.5

[M+HCOO]-

499.20860

225.6

[M+CH3COO]-

513.22425

235.2

[M+Na-2H]-

475.18507

210.0

[M]+

454.20985

214.0

[M]-

454.21095

214.0

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

(2s)-5-{[(tert-butoxy)carbonyl]amino}-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe