PubChemLite - (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate (C27H26BrF2N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br

InChI

InChI=1S/C27H26BrF2N3O2/c1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t22-/m0/s1

InChIKey

CZEZIZZCMWUQHO-QFIPXVFZSA-N

Compound name

tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-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]+	542.12498	225.6
[M+Na]+	564.10692	239.2
[M-H]-	540.11042	235.5
[M+NH4]+	559.15152	237.7
[M+K]+	580.08086	226.0
[M+H-H2O]+	524.11496	225.5
[M+HCOO]-	586.11590	234.6
[M+CH3COO]-	600.13155	234.5
[M+Na-2H]-	562.09237	222.0
[M]+	541.11715	245.0
[M]-	541.11825	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.12498

225.6

[M+Na]+

564.10692

239.2

[M-H]-

540.11042

235.5

[M+NH4]+

559.15152

237.7

[M+K]+

580.08086

226.0

[M+H-H2O]+

524.11496

225.5

[M+HCOO]-

586.11590

234.6

[M+CH3COO]-

600.13155

234.5

[M+Na-2H]-

562.09237

222.0

[M]+

541.11715

245.0

[M]-

541.11825

245.0

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

(s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe