CID 5108343

476483-24-6

Structural Information

Molecular Formula
C30H32N4O5S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C=C3)OC)CC(=O)N)C(=O)NC4=NC5=C(S4)C=CC(=C5)OC
InChI
InChI=1S/C30H32N4O5S/c1-15-25(28(37)34-29-33-19-12-18(38-4)7-9-23(19)40-29)26(27-20(32-15)13-30(2,3)14-21(27)35)16-6-8-22(39-5)17(10-16)11-24(31)36/h6-10,12,26,32H,11,13-14H2,1-5H3,(H2,31,36)(H,33,34,37)
InChIKey
PJBNAZVKPHEYPH-UHFFFAOYSA-N
Compound name
4-[3-(2-amino-2-oxoethyl)-4-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.20935 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.21663 233.2
[M+Na]+ 583.19857 239.5
[M-H]- 559.20207 240.2
[M+NH4]+ 578.24317 239.5
[M+K]+ 599.17251 233.9
[M+H-H2O]+ 543.20661 224.0
[M+HCOO]- 605.20755 242.0
[M+CH3COO]- 619.22320 258.3
[M+Na-2H]- 581.18402 230.3
[M]+ 560.20880 237.9
[M]- 560.20990 237.9
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.