CID 3260723

312315-96-1

Structural Information

Molecular Formula
C30H34N4OS2
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C4=C(S3)CCCCC4)C#N)N)C#N)C5=CC=C(S5)C(C)(C)C)C(=O)C1)C
InChI
InChI=1S/C30H34N4OS2/c1-29(2,3)24-12-11-23(36-24)25-19(16-32)27(33)34(20-13-30(4,5)14-21(35)26(20)25)28-18(15-31)17-9-7-6-8-10-22(17)37-28/h11-12,25H,6-10,13-14,33H2,1-5H3
InChIKey
FGIVJRXKJUGCCW-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2174 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22468 242.8
[M+Na]+ 553.20662 253.5
[M-H]- 529.21012 249.6
[M+NH4]+ 548.25122 251.0
[M+K]+ 569.18056 244.8
[M+H-H2O]+ 513.21466 229.0
[M+HCOO]- 575.21560 241.7
[M+CH3COO]- 589.23125 244.6
[M+Na-2H]- 551.19207 234.9
[M]+ 530.21685 234.7
[M]- 530.21795 234.7
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.