PubChemLite - 269398-78-9 (C25H22N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)O

InChI

InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m1/s1

InChIKey

HBORLQMDGYDDBJ-QGZVFWFLSA-N

Compound name

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)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]+	447.15508	203.4
[M+Na]+	469.13702	204.8
[M-H]-	445.14052	209.5
[M+NH4]+	464.18162	212.7
[M+K]+	485.11096	197.0
[M+H-H2O]+	429.14506	198.8
[M+HCOO]-	491.14600	222.0
[M+CH3COO]-	505.16165	225.2
[M+Na-2H]-	467.12247	206.1
[M]+	446.14725	203.5
[M]-	446.14835	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15508

203.4

[M+Na]+

469.13702

204.8

[M-H]-

445.14052

209.5

[M+NH4]+

464.18162

212.7

[M+K]+

485.11096

197.0

[M+H-H2O]+

429.14506

198.8

[M+HCOO]-

491.14600

222.0

[M+CH3COO]-

505.16165

225.2

[M+Na-2H]-

467.12247

206.1

[M]+

446.14725

203.5

[M]-

446.14835

203.5

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

269398-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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