203854-49-3 (C25H29NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C25H29NO6/c1-25(2,3)32-23(29)13-12-16(14-22(27)28)26-24(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,26,30)(H,27,28)/t16-/m0/s1

InChIKey

XPCDWOCHPTYDPV-INIZCTEOSA-N

Compound name

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic 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]+	440.206776	207.6
[M+Na]+	462.188718	210.1
[M-H]-	438.192224	210.4
[M+NH4]+	457.233323	219.2
[M+K]+	478.162658	207.8
[M+H-H2O]+	422.196760	200.7
[M+HCOO]-	484.197701	222.4
[M+CH3COO]-	498.213351	230.4
[M+Na-2H]-	460.174166	207.0
[M]+	439.19895142	212.7
[M]-	439.20004858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.206776

207.6

[M+Na]+

462.188718

210.1

[M-H]-

438.192224

210.4

[M+NH4]+

457.233323

219.2

[M+K]+

478.162658

207.8

[M+H-H2O]+

422.196760

200.7

[M+HCOO]-

484.197701

222.4

[M+CH3COO]-

498.213351

230.4

[M+Na-2H]-

460.174166

207.0

[M]+

439.19895142

212.7

[M]-

439.20004858

212.7

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

203854-49-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe