PubChemLite - 1499193-61-1 (C27H26BrF2NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)C3=CC4=C(C=C3)C5=C(C4(F)F)C=C(C=C5)Br

InChI

InChI=1S/C27H26BrF2NO5/c1-25(2,3)36-24(34)31-14-26(8-9-26)12-21(31)23(33)35-13-22(32)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,21H,8-9,12-14H2,1-3H3/t21-/m0/s1

InChIKey

OBNDCWOXZVJYLY-NRFANRHFSA-N

Compound name

6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

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]+	562.10353	228.1
[M+Na]+	584.08547	239.5
[M-H]-	560.08897	237.2
[M+NH4]+	579.13007	240.2
[M+K]+	600.05941	228.3
[M+H-H2O]+	544.09351	228.7
[M+HCOO]-	606.09445	236.8
[M+CH3COO]-	620.11010	242.9
[M+Na-2H]-	582.07092	225.8
[M]+	561.09570	250.6
[M]-	561.09680	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.10353

228.1

[M+Na]+

584.08547

239.5

[M-H]-

560.08897

237.2

[M+NH4]+

579.13007

240.2

[M+K]+

600.05941

228.3

[M+H-H2O]+

544.09351

228.7

[M+HCOO]-

606.09445

236.8

[M+CH3COO]-

620.11010

242.9

[M+Na-2H]-

582.07092

225.8

[M]+

561.09570

250.6

[M]-

561.09680

250.6

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

1499193-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe