CID 3074276

(1)benzothieno(2,3-c)pyridine-4-carbonitrile, 1,2-dihydro-3-amino-5-methoxy-8-(10-methoxy-5-methyl-4,5,6,7-tetrahydro-3h-furo(4,3,2-fg)(3)benzazocin-6-yl)-1-oxo-2-phenyl-, 9,9-dioxide

Structural Information

Molecular Formula
C33H28N4O6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C6=C(S5(=O)=O)C(=O)N(C(=C6C#N)N)C7=CC=CC=C7
InChI
InChI=1S/C33H28N4O6S/c1-17-9-11-24-27-22(16-43-24)25(42-3)15-36-14-21(26(17)27)19-10-12-23(41-2)29-28-20(13-34)32(35)37(18-7-5-4-6-8-18)33(38)31(28)44(39,40)30(19)29/h4-8,10,12,14-17,21,24H,9,11,35H2,1-3H3/b25-15+,36-14?
InChIKey
XFWMDSFKPNXAFB-ZJBYHSPASA-N
Compound name
3-amino-5-methoxy-8-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-1,9,9-trioxo-2-phenyl-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.173 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18028 224.3
[M+Na]+ 631.16222 228.2
[M+NH4]+ 626.20682 225.0
[M+K]+ 647.13616 223.0
[M-H]- 607.16572 223.7
[M+Na-2H]- 629.14767 222.0
[M]+ 608.17245 224.6
[M]- 608.17355 224.6
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.