258332-56-8 (C29H31NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC1=CC=C(C=C1)CCN(CC(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-20(13-15-21)16-17-30(18-27(31)32)28(33)34-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26H,16-19H2,1-3H3,(H,31,32)

InChIKey

LZLFEJRTKMYGTQ-UHFFFAOYSA-N

Compound name

2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]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]+	474.227476	218.4
[M+Na]+	496.209418	221.5
[M-H]-	472.212924	225.8
[M+NH4]+	491.254023	229.0
[M+K]+	512.183358	218.3
[M+H-H2O]+	456.217460	209.5
[M+HCOO]-	518.218401	235.0
[M+CH3COO]-	532.234051	240.0
[M+Na-2H]-	494.194866	218.3
[M]+	473.21965142	224.0
[M]-	473.22074858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.227476

218.4

[M+Na]+

496.209418

221.5

[M-H]-

472.212924

225.8

[M+NH4]+

491.254023

229.0

[M+K]+

512.183358

218.3

[M+H-H2O]+

456.217460

209.5

[M+HCOO]-

518.218401

235.0

[M+CH3COO]-

532.234051

240.0

[M+Na-2H]-

494.194866

218.3

[M]+

473.21965142

224.0

[M]-

473.22074858

224.0

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

258332-56-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe