CID 134815253

Rubiothiazepine-b

Structural Information

Molecular Formula
C12H14N2O4S2
SMILES
COC1=NC=C[C@H]2[C@@H](S1)O[C@H]3C=CN=C(S[C@H]3O2)OC
InChI
InChI=1S/C12H14N2O4S2/c1-15-11-13-5-3-7-9(19-11)17-8-4-6-14-12(16-2)20-10(8)18-7/h3-10H,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKey
LQCUFVIIQQLPFI-AXTSPUMRSA-N
Compound name
(1S,3R,9S,11R)-5,13-dimethoxy-2,10-dioxa-4,12-dithia-6,14-diazatricyclo[9.5.0.03,9]hexadeca-5,7,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0395 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04678 170.6
[M+Na]+ 337.02872 176.9
[M-H]- 313.03222 176.1
[M+NH4]+ 332.07332 180.5
[M+K]+ 353.00266 180.6
[M+H-H2O]+ 297.03676 165.1
[M+HCOO]- 359.03770 175.8
[M+CH3COO]- 373.05335 178.6
[M+Na-2H]- 335.01417 172.8
[M]+ 314.03895 169.9
[M]- 314.04005 169.9
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.