CID 6510070

81861-99-6

Structural Information

Molecular Formula
C17H28N2O9S2
SMILES
C/C(=N/OC(=O)N(C)S(=O)O[C@H]1[C@H]2[C@@H](CO[C@]13COC(O3)(C)C)OC(O2)(C)C)/SC
InChI
InChI=1S/C17H28N2O9S2/c1-10(29-7)18-26-14(20)19(6)30(21)27-13-12-11(24-16(4,5)25-12)8-22-17(13)9-23-15(2,3)28-17/h11-13H,8-9H2,1-7H3/b18-10-/t11-,12-,13+,17+,30?/m1/s1
InChIKey
VGDUBHWOIHPFKO-FFWUUKRVSA-N
Compound name
methyl (1Z)-N-[[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxysulfinyl-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.12363 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.13091 196.4
[M+Na]+ 491.11285 200.3
[M-H]- 467.11635 205.9
[M+NH4]+ 486.15745 209.5
[M+K]+ 507.08679 207.5
[M+H-H2O]+ 451.12089 197.5
[M+HCOO]- 513.12183 201.3
[M+CH3COO]- 527.13748 236.0
[M+Na-2H]- 489.09830 202.1
[M]+ 468.12308 208.2
[M]- 468.12418 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.