CID 86593060

365997-36-0

Structural Information

Molecular Formula
C15H27NO7S
SMILES
CCOC(=O)[C@H]1CC[C@H]([C@@H](C1)NC(=O)OC(C)(C)C)OS(=O)(=O)C
InChI
InChI=1S/C15H27NO7S/c1-6-21-13(17)10-7-8-12(23-24(5,19)20)11(9-10)16-14(18)22-15(2,3)4/h10-12H,6-9H2,1-5H3,(H,16,18)/t10-,11+,12+/m0/s1
InChIKey
REERHKRKNNLBKG-QJPTWQEYSA-N
Compound name
ethyl (1S,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

365.15082 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15810 180.9
[M+Na]+ 388.14004 183.8
[M-H]- 364.14354 183.1
[M+NH4]+ 383.18464 193.3
[M+K]+ 404.11398 183.8
[M+H-H2O]+ 348.14808 174.9
[M+HCOO]- 410.14902 192.0
[M+CH3COO]- 424.16467 212.9
[M+Na-2H]- 386.12549 181.1
[M]+ 365.15027 185.7
[M]- 365.15137 185.7
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

patents stripe