PubChemLite - 905857-46-7 (C23H27NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H27NO5/c1-23(2,3)29-20(21(25)26)12-13-24-22(27)28-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1

InChIKey

KTJFVDVILDHBPE-FQEVSTJZSA-N

Compound name

(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxy]butanoic 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]+	398.19621	197.3
[M+Na]+	420.17815	201.0
[M-H]-	396.18165	200.5
[M+NH4]+	415.22275	210.9
[M+K]+	436.15209	198.2
[M+H-H2O]+	380.18619	190.6
[M+HCOO]-	442.18713	213.5
[M+CH3COO]-	456.20278	222.9
[M+Na-2H]-	418.16360	198.5
[M]+	397.18838	201.7
[M]-	397.18948	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.19621

197.3

[M+Na]+

420.17815

201.0

[M-H]-

396.18165

200.5

[M+NH4]+

415.22275

210.9

[M+K]+

436.15209

198.2

[M+H-H2O]+

380.18619

190.6

[M+HCOO]-

442.18713

213.5

[M+CH3COO]-

456.20278

222.9

[M+Na-2H]-

418.16360

198.5

[M]+

397.18838

201.7

[M]-

397.18948

201.7

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

905857-46-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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