PubChemLite - Schembl8474158 (C33H31NO5)

Structural Information

Molecular Formula

SMILES

C1CC1C(C2=CC=CC=C2)C3=C(C4(CCN(CC4)C(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)OC3=O)O

InChI

InChI=1S/C33H31NO5/c35-30-29(28(22-14-15-22)21-8-2-1-3-9-21)31(36)39-33(30)16-18-34(19-17-33)32(37)38-20-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-13,22,27-28,35H,14-20H2

InChIKey

ILLMGTNETXSEOV-UHFFFAOYSA-N

Compound name

9H-fluoren-9-ylmethyl 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

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]+	522.22748	218.3
[M+Na]+	544.20942	223.7
[M-H]-	520.21292	231.6
[M+NH4]+	539.25402	222.8
[M+K]+	560.18336	219.1
[M+H-H2O]+	504.21746	210.2
[M+HCOO]-	566.21840	228.9
[M+CH3COO]-	580.23405	224.7
[M+Na-2H]-	542.19487	213.6
[M]+	521.21965	219.4
[M]-	521.22075	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.22748

218.3

[M+Na]+

544.20942

223.7

[M-H]-

520.21292

231.6

[M+NH4]+

539.25402

222.8

[M+K]+

560.18336

219.1

[M+H-H2O]+

504.21746

210.2

[M+HCOO]-

566.21840

228.9

[M+CH3COO]-

580.23405

224.7

[M+Na-2H]-

542.19487

213.6

[M]+

521.21965

219.4

[M]-

521.22075

219.4

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

Schembl8474158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe