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]+ 469.130906 195.9
[M+Na]+ 491.112848 200.0
[M-H]- 467.116354 204.0
[M+NH4]+ 486.157453 209.7
[M+K]+ 507.086788 207.2
[M+H-H2O]+ 451.120890 197.3
[M+HCOO]- 513.121831 200.4
[M+CH3COO]- 527.137481 237.0
[M+Na-2H]- 489.098296 202.7
[M]+ 468.12308142 209.6
[M]- 468.12417858 209.6
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.