PubChemLite - (1s,3s)-3-[(3-{[(tert-butoxy)carbonyl]amino}cyclobutyl)({[(9h-fluoren-9-yl)methoxy]carbonyl})amino]cyclobutane-1-carboxylic acid (C29H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1CC(C1)N(C2CC(C2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C29H34N2O6/c1-29(2,3)37-27(34)30-18-14-20(15-18)31(19-12-17(13-19)26(32)33)28(35)36-16-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,17-20,25H,12-16H2,1-3H3,(H,30,34)(H,32,33)

InChIKey

GAHWIROBSNPGFF-UHFFFAOYSA-N

Compound name

3-[9H-fluoren-9-ylmethoxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]cyclobutane-1-carboxylic 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]+	507.24898	220.8
[M+Na]+	529.23092	216.6
[M-H]-	505.23442	228.6
[M+NH4]+	524.27552	216.2
[M+K]+	545.20486	222.7
[M+H-H2O]+	489.23896	201.3
[M+HCOO]-	551.23990	230.9
[M+CH3COO]-	565.25555	252.8
[M+Na-2H]-	527.21637	215.6
[M]+	506.24115	237.6
[M]-	506.24225	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.24898

220.8

[M+Na]+

529.23092

216.6

[M-H]-

505.23442

228.6

[M+NH4]+

524.27552

216.2

[M+K]+

545.20486

222.7

[M+H-H2O]+

489.23896

201.3

[M+HCOO]-

551.23990

230.9

[M+CH3COO]-

565.25555

252.8

[M+Na-2H]-

527.21637

215.6

[M]+

506.24115

237.6

[M]-

506.24225

237.6

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

(1s,3s)-3-[(3-{[(tert-butoxy)carbonyl]amino}cyclobutyl)({[(9h-fluoren-9-yl)methoxy]carbonyl})amino]cyclobutane-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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