PubChemLite - Tfmsapas (C9H11F3N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)NS(=O)(=O)C(F)(F)F)C(=O)O)C

InChI

InChI=1S/C9H11F3N2O7S2/c1-8(2)4(7(16)17)14-5(15)3(6(14)22(8,18)19)13-23(20,21)9(10,11)12/h3-4,6,13H,1-2H3,(H,16,17)/t3-,4+,6-/m1/s1

InChIKey

MKYKOVWZXOFQAA-ALEPSDHESA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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]+	381.00325	169.4
[M+Na]+	402.98519	174.2
[M-H]-	378.98869	165.6
[M+NH4]+	398.02979	178.3
[M+K]+	418.95913	174.4
[M+H-H2O]+	362.99323	159.8
[M+HCOO]-	424.99417	171.0
[M+CH3COO]-	439.00982	212.3
[M+Na-2H]-	400.97064	172.5
[M]+	379.99542	179.3
[M]-	379.99652	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.00325

169.4

[M+Na]+

402.98519

174.2

[M-H]-

378.98869

165.6

[M+NH4]+

398.02979

178.3

[M+K]+

418.95913

174.4

[M+H-H2O]+

362.99323

159.8

[M+HCOO]-

424.99417

171.0

[M+CH3COO]-

439.00982

212.3

[M+Na-2H]-

400.97064

172.5

[M]+

379.99542

179.3

[M]-

379.99652

179.3

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

Tfmsapas

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe