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 227.2
[M+Na]+ 631.16222 234.2
[M-H]- 607.16572 230.6
[M+NH4]+ 626.20682 229.9
[M+K]+ 647.13616 229.8
[M+H-H2O]+ 591.17026 218.8
[M+HCOO]- 653.17120 228.7
[M+CH3COO]- 667.18685 226.9
[M+Na-2H]- 629.14767 220.3
[M]+ 608.17245 227.9
[M]- 608.17355 227.9
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.