914358-29-5 (C28H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1(CCC(CC1)CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C28H34N2O6/c1-27(2,3)36-26(34)30-28(24(31)32)14-12-18(13-15-28)16-29-25(33)35-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23H,12-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)

InChIKey

MSDKGVCXLVCTOM-UHFFFAOYSA-N

Compound name

4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-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]+	495.248976	217.6
[M+Na]+	517.230918	218.3
[M-H]-	493.234424	222.7
[M+NH4]+	512.275523	228.2
[M+K]+	533.204858	215.9
[M+H-H2O]+	477.238960	210.1
[M+HCOO]-	539.239901	230.3
[M+CH3COO]-	553.255551	241.4
[M+Na-2H]-	515.216366	218.1
[M]+	494.24115142	217.6
[M]-	494.24224858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.248976

217.6

[M+Na]+

517.230918

218.3

[M-H]-

493.234424

222.7

[M+NH4]+

512.275523

228.2

[M+K]+

533.204858

215.9

[M+H-H2O]+

477.238960

210.1

[M+HCOO]-

539.239901

230.3

[M+CH3COO]-

553.255551

241.4

[M+Na-2H]-

515.216366

218.1

[M]+

494.24115142

217.6

[M]-

494.24224858

217.6

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

914358-29-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe