CID 134815254

Rubiothiazepine

Structural Information

Molecular Formula
C12H19NO8S
SMILES
COC1=NC=C[C@@H](C(S1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C12H19NO8S/c1-19-12-13-3-2-5(15)11(22-12)21-10-9(18)8(17)7(16)6(4-14)20-10/h2-3,5-11,14-18H,4H2,1H3/t5-,6+,7+,8-,9+,10-,11?/m0/s1
InChIKey
YDKKJILTAVOMEX-UBNOTIESSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(6S)-6-hydroxy-2-methoxy-6,7-dihydro-1,3-thiazepin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.08313 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09041 170.7
[M+Na]+ 360.07235 172.9
[M-H]- 336.07585 171.0
[M+NH4]+ 355.11695 177.9
[M+K]+ 376.04629 177.6
[M+H-H2O]+ 320.08039 163.4
[M+HCOO]- 382.08133 176.4
[M+CH3COO]- 396.09698 198.0
[M+Na-2H]- 358.05780 168.3
[M]+ 337.08258 167.9
[M]- 337.08368 167.9
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.