CID 16429325

618078-19-6

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OCC(C)C)C5=CC=CS5)/C1=O
InChI
InChI=1S/C27H27N3O4S2/c1-5-12-29-18-10-7-6-9-17(18)21(24(29)31)23-25(32)30-22(19-11-8-13-35-19)20(16(4)28-27(30)36-23)26(33)34-14-15(2)3/h6-11,13,15,22H,5,12,14H2,1-4H3/b23-21-
InChIKey
PHRKHOCXTCXDIV-LNVKXUELSA-N
Compound name
2-methylpropyl (2Z)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1443 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.15158 224.9
[M+Na]+ 544.13352 237.4
[M+NH4]+ 539.17812 230.6
[M+K]+ 560.10746 231.9
[M-H]- 520.13702 228.4
[M+Na-2H]- 542.11897 227.7
[M]+ 521.14375 228.5
[M]- 521.14485 228.5
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.