CID 4333587

312266-19-6

Structural Information

Molecular Formula
C29H30N4O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C5=C(S4)CCCCC5)C#N)N)C#N
InChI
InChI=1S/C29H30N4O4S/c1-35-22-12-16(13-23(36-2)27(22)37-3)25-19(15-31)28(32)33(20-9-7-10-21(34)26(20)25)29-18(14-30)17-8-5-4-6-11-24(17)38-29/h12-13,25H,4-11,32H2,1-3H3
InChIKey
MNHUEBPRFGHAMZ-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1988 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.20608 226.6
[M+Na]+ 553.18802 235.7
[M-H]- 529.19152 232.5
[M+NH4]+ 548.23262 231.7
[M+K]+ 569.16196 229.1
[M+H-H2O]+ 513.19606 211.3
[M+HCOO]- 575.19700 228.8
[M+CH3COO]- 589.21265 228.7
[M+Na-2H]- 551.17347 219.6
[M]+ 530.19825 218.4
[M]- 530.19935 218.4
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.