1072845-50-1 (C25H29NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29NO6/c1-24(2,3)32-21(27)13-14-25(4,22(28)29)26-23(30)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20H,13-15H2,1-4H3,(H,26,30)(H,28,29)/t25-/m1/s1

InChIKey

VQJPOKXHUZJEJQ-RUZDIDTESA-N

Compound name

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic 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	207.1
[M+Na]+	462.188718	210.2
[M-H]-	438.192224	210.2
[M+NH4]+	457.233323	218.9
[M+K]+	478.162658	208.1
[M+H-H2O]+	422.196760	200.8
[M+HCOO]-	484.197701	221.3
[M+CH3COO]-	498.213351	230.0
[M+Na-2H]-	460.174166	209.2
[M]+	439.19895142	212.3
[M]-	439.20004858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.206776

207.1

[M+Na]+

462.188718

210.2

[M-H]-

438.192224

210.2

[M+NH4]+

457.233323

218.9

[M+K]+

478.162658

208.1

[M+H-H2O]+

422.196760

200.8

[M+HCOO]-

484.197701

221.3

[M+CH3COO]-

498.213351

230.0

[M+Na-2H]-

460.174166

209.2

[M]+

439.19895142

212.3

[M]-

439.20004858

212.3

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

1072845-50-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe