CID 9588586

81861-98-5

Structural Information

Molecular Formula
C17H28N2O9S2
SMILES
C/C(=N\OC(=O)N(C)S(=O)OC[C@]12[C@H]([C@H]3[C@@H](CO1)OC(O3)(C)C)OC(O2)(C)C)/SC
InChI
InChI=1S/C17H28N2O9S2/c1-10(29-7)18-27-14(20)19(6)30(21)23-9-17-13(26-16(4,5)28-17)12-11(8-22-17)24-15(2,3)25-12/h11-13H,8-9H2,1-7H3/b18-10+/t11-,12-,13+,17+,30?/m1/s1
InChIKey
UUSYBEJNPHGSOW-YEHOJTMJSA-N
Compound name
methyl (1E)-N-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfinyl]carbamoyl]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 201.4
[M+Na]+ 491.11285 203.1
[M+NH4]+ 486.15745 208.5
[M+K]+ 507.08679 199.2
[M-H]- 467.11635 204.9
[M+Na-2H]- 489.09830 200.6
[M]+ 468.12308 203.5
[M]- 468.12418 203.5
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.