CID 15955844

Dihydroxy(thioxo)[?]one

Structural Information

Molecular Formula
C9H9N5O4S
SMILES
C1[C@@H]2[C@H]([C@H](C(O2)N3C4=C(C(=S)NC3=O)N=NN41)O)O
InChI
InChI=1S/C9H9N5O4S/c15-4-2-1-13-7-3(11-12-13)6(19)10-9(17)14(7)8(18-2)5(4)16/h2,4-5,8,15-16H,1H2,(H,10,17,19)/t2-,4-,5-,8?/m1/s1
InChIKey
XWHZXQKXLMRJDA-BKKZJBRMSA-N
Compound name
(10R,11S,12R)-10,11-dihydroxy-5-sulfanylidene-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-dien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.03754 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04482 162.1
[M+Na]+ 306.02676 175.2
[M-H]- 282.03026 161.3
[M+NH4]+ 301.07136 176.4
[M+K]+ 322.00070 174.2
[M+H-H2O]+ 266.03480 156.1
[M+HCOO]- 328.03574 169.4
[M+CH3COO]- 342.05139 172.5
[M+Na-2H]- 304.01221 164.1
[M]+ 283.03699 165.2
[M]- 283.03809 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.