Dtxsid00718532 (C25H29NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29NO6/c1-4-25(3,5-2)32-22(27)14-21(23(28)29)26-24(30)31-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,26,30)(H,28,29)/t21-/m0/s1

InChIKey

SYGKUYKLHYQKPL-NRFANRHFSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-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]+	440.206776	207.4
[M+Na]+	462.188718	209.7
[M-H]-	438.192224	210.1
[M+NH4]+	457.233323	218.8
[M+K]+	478.162658	207.5
[M+H-H2O]+	422.196760	200.4
[M+HCOO]-	484.197701	222.2
[M+CH3COO]-	498.213351	231.1
[M+Na-2H]-	460.174166	206.8
[M]+	439.19895142	212.5
[M]-	439.20004858	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.206776

207.4

[M+Na]+

462.188718

209.7

[M-H]-

438.192224

210.1

[M+NH4]+

457.233323

218.8

[M+K]+

478.162658

207.5

[M+H-H2O]+

422.196760

200.4

[M+HCOO]-

484.197701

222.2

[M+CH3COO]-

498.213351

231.1

[M+Na-2H]-

460.174166

206.8

[M]+

439.19895142

212.5

[M]-

439.20004858

212.5

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

Dtxsid00718532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe