PubChemLite - 2171799-28-1 (C25H20N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC5=C(C=C4)OC(=O)N5)C(=O)O

InChI

InChI=1S/C25H20N2O6/c28-23(29)21(12-14-9-10-22-20(11-14)26-25(31)33-22)27-24(30)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21H,12-13H2,(H,26,31)(H,27,30)(H,28,29)

InChIKey

RDGLKIGUOPXQAY-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic 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]+	445.13942	200.4
[M+Na]+	467.12136	206.9
[M-H]-	443.12486	207.7
[M+NH4]+	462.16596	211.0
[M+K]+	483.09530	203.3
[M+H-H2O]+	427.12940	193.1
[M+HCOO]-	489.13034	217.2
[M+CH3COO]-	503.14599	209.2
[M+Na-2H]-	465.10681	201.8
[M]+	444.13159	205.4
[M]-	444.13269	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.13942

200.4

[M+Na]+

467.12136

206.9

[M-H]-

443.12486

207.7

[M+NH4]+

462.16596

211.0

[M+K]+

483.09530

203.3

[M+H-H2O]+

427.12940

193.1

[M+HCOO]-

489.13034

217.2

[M+CH3COO]-

503.14599

209.2

[M+Na-2H]-

465.10681

201.8

[M]+

444.13159

205.4

[M]-

444.13269

205.4

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

2171799-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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