PubChemLite - 152548-66-8 (C24H27NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-20(22(27)28)25(4)23(29)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,13-14H2,1-4H3,(H,27,28)/t20-/m0/s1

InChIKey

CYWWLVIEAOUXGW-FQEVSTJZSA-N

Compound name

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-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]+	426.19112	202.5
[M+Na]+	448.17306	205.6
[M-H]-	424.17656	207.0
[M+NH4]+	443.21766	215.3
[M+K]+	464.14700	204.9
[M+H-H2O]+	408.18110	195.9
[M+HCOO]-	470.18204	218.2
[M+CH3COO]-	484.19769	230.7
[M+Na-2H]-	446.15851	201.8
[M]+	425.18329	208.5
[M]-	425.18439	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.19112

202.5

[M+Na]+

448.17306

205.6

[M-H]-

424.17656

207.0

[M+NH4]+

443.21766

215.3

[M+K]+

464.14700

204.9

[M+H-H2O]+

408.18110

195.9

[M+HCOO]-

470.18204

218.2

[M+CH3COO]-

484.19769

230.7

[M+Na-2H]-

446.15851

201.8

[M]+

425.18329

208.5

[M]-

425.18439

208.5

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

152548-66-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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