Einecs 276-251-7 (C23H25NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)

InChIKey

FODJWPHPWBKDON-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic 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]+	412.175456	198.3
[M+Na]+	434.157398	201.7
[M-H]-	410.160904	201.6
[M+NH4]+	429.202003	211.1
[M+K]+	450.131338	199.9
[M+H-H2O]+	394.165440	191.8
[M+HCOO]-	456.166381	213.9
[M+CH3COO]-	470.182031	224.7
[M+Na-2H]-	432.142846	198.8
[M]+	411.16763142	202.8
[M]-	411.16872858	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.175456

198.3

[M+Na]+

434.157398

201.7

[M-H]-

410.160904

201.6

[M+NH4]+

429.202003

211.1

[M+K]+

450.131338

199.9

[M+H-H2O]+

394.165440

191.8

[M+HCOO]-

456.166381

213.9

[M+CH3COO]-

470.182031

224.7

[M+Na-2H]-

432.142846

198.8

[M]+

411.16763142

202.8

[M]-

411.16872858

202.8

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

Einecs 276-251-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe