2138266-52-9 (C28H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1CCC(CC1)N(CC(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

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

InChIKey

RMISJXWCYKPFFP-UHFFFAOYSA-N

Compound name

2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic 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	216.9
[M+Na]+	517.230918	216.5
[M-H]-	493.234424	223.2
[M+NH4]+	512.275523	226.0
[M+K]+	533.204858	215.2
[M+H-H2O]+	477.238960	208.8
[M+HCOO]-	539.239901	230.2
[M+CH3COO]-	553.255551	244.9
[M+Na-2H]-	515.216366	215.4
[M]+	494.24115142	217.6
[M]-	494.24224858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.248976

216.9

[M+Na]+

517.230918

216.5

[M-H]-

493.234424

223.2

[M+NH4]+

512.275523

226.0

[M+K]+

533.204858

215.2

[M+H-H2O]+

477.238960

208.8

[M+HCOO]-

539.239901

230.2

[M+CH3COO]-

553.255551

244.9

[M+Na-2H]-

515.216366

215.4

[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.

2138266-52-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe