PubChemLite - 2170746-98-0 (C21H25F3N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC2(CCCCC2)N3C(=C(C4=CN=C(N=C43)SC)OS(=O)(=O)C(F)(F)F)C1=O

InChI

InChI=1S/C21H25F3N4O6S2/c1-19(2,3)33-18(30)27-11-20(8-6-5-7-9-20)28-13(16(27)29)14(34-36(31,32)21(22,23)24)12-10-25-17(35-4)26-15(12)28/h10H,5-9,11H2,1-4H3

InChIKey

NKXQSFWCDMNSCE-UHFFFAOYSA-N

Compound name

tert-butyl 4-methylsulfanyl-10-oxo-8-(trifluoromethylsulfonyloxy)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-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]+	551.12404	223.9
[M+Na]+	573.10598	231.5
[M-H]-	549.10948	221.1
[M+NH4]+	568.15058	230.2
[M+K]+	589.07992	227.5
[M+H-H2O]+	533.11402	216.2
[M+HCOO]-	595.11496	218.7
[M+CH3COO]-	609.13061	240.4
[M+Na-2H]-	571.09143	227.8
[M]+	550.11621	227.3
[M]-	550.11731	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.12404

223.9

[M+Na]+

573.10598

231.5

[M-H]-

549.10948

221.1

[M+NH4]+

568.15058

230.2

[M+K]+

589.07992

227.5

[M+H-H2O]+

533.11402

216.2

[M+HCOO]-

595.11496

218.7

[M+CH3COO]-

609.13061

240.4

[M+Na-2H]-

571.09143

227.8

[M]+

550.11621

227.3

[M]-

550.11731

227.3

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

2170746-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe