CID 3074275

155857-53-7

Structural Information

Molecular Formula
C26H25N3O5S2
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C6C(S5(=O)=O)SC(=C6C#N)N
InChI
InChI=1S/C26H25N3O5S2/c1-12-4-6-18-21-16(11-34-18)19(33-3)10-29-9-15(20(12)21)13-5-7-17(32-2)23-22-14(8-27)25(28)35-26(22)36(30,31)24(13)23/h5,7,9-12,15,18,22,26H,4,6,28H2,1-3H3/b19-10+,29-9?
InChIKey
IUWIKAGIDRISDX-LKYXUNLSSA-N
Compound name
2-amino-8-methoxy-5-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-4,4-dioxo-3a,8b-dihydrothieno[2,3-b][1]benzothiole-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.12354 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.13082 217.7
[M+Na]+ 546.11276 225.2
[M-H]- 522.11626 221.0
[M+NH4]+ 541.15736 223.9
[M+K]+ 562.08670 221.5
[M+H-H2O]+ 506.12080 212.2
[M+HCOO]- 568.12174 218.6
[M+CH3COO]- 582.13739 218.6
[M+Na-2H]- 544.09821 211.3
[M]+ 523.12299 219.1
[M]- 523.12409 219.1
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.