CID 14570015

127411-75-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₅S

SMILES

CC1([C@@H]2CC[C@]13CS(=O)(=O)N4[C@]3(O4)C(=O)O2)C

InChI

InChI=1S/C10H13NO5S/c1-8(2)6-3-4-9(8)5-17(13,14)11-10(9,16-11)7(12)15-6/h6H,3-5H2,1-2H3/t6-,9-,10-,11?/m0/s1

InChIKey

IBWARBOFSUICEE-GECZURGSSA-N

Compound name

(1S,6R,9S)-12,12-dimethyl-3,3-dioxo-5,8-dioxa-3lambda6-thia-4-azatetracyclo[7.2.1.01,6.04,6]dodecan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.05145 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

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]+	260.058726	147.2
[M+Na]+	282.040668	160.3
[M-H]-	258.044174	154.0
[M+NH4]+	277.085273	169.4
[M+K]+	298.014608	161.5
[M+H-H2O]+	242.048710	146.6
[M+HCOO]-	304.049651	156.4
[M+CH3COO]-	318.065301	160.8
[M+Na-2H]-	280.026116	155.8
[M]+	259.05090142	158.1
[M]-	259.05199858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.