CID 152276688

N-[(6s)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-7,8-dihydroxy-6-nitro-2-oxo-n-propyl-chromene-3-carboxamide

Structural Information

Molecular Formula
C20H20N4O7S
SMILES
CCCN([C@H]1CCC2=C(C1)SC(=N2)N)C(=O)C3=CC4=CC(=C(C(=C4OC3=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H20N4O7S/c1-2-5-23(10-3-4-12-14(8-10)32-20(21)22-12)18(27)11-6-9-7-13(24(29)30)15(25)16(26)17(9)31-19(11)28/h6-7,10,25-26H,2-5,8H2,1H3,(H2,21,22)/t10-/m0/s1
InChIKey
WKMABLLOAGMBGU-JTQLQIEISA-N
Compound name
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-7,8-dihydroxy-6-nitro-2-oxo-N-propylchromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.10526 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11254 199.6
[M+Na]+ 483.09448 204.2
[M-H]- 459.09798 206.0
[M+NH4]+ 478.13908 206.7
[M+K]+ 499.06842 197.7
[M+H-H2O]+ 443.10252 196.0
[M+HCOO]- 505.10346 212.8
[M+CH3COO]- 519.11911 230.0
[M+Na-2H]- 481.07993 203.4
[M]+ 460.10471 202.0
[M]- 460.10581 202.0
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.