PubChemLite - 1441670-89-8 (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	227.5
[M+Na]+	564.10692	229.6
[M+NH4]+	559.15152	232.2
[M+K]+	580.08086	230.6
[M-H]-	540.11042	232.6
[M+Na-2H]-	562.09237	229.8
[M]+	541.11715	229.3
[M]-	541.11825	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.12498

227.5

[M+Na]+

564.10692

229.6

[M+NH4]+

559.15152

232.2

[M+K]+

580.08086

230.6

[M-H]-

540.11042

232.6

[M+Na-2H]-

562.09237

229.8

[M]+

541.11715

229.3

[M]-

541.11825

229.3

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

1441670-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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