CID 16429318

618077-95-5

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CCCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OC(C)C)C5=CC=CS5)/C1=O
InChI
InChI=1S/C27H27N3O4S2/c1-5-6-13-29-18-11-8-7-10-17(18)21(24(29)31)23-25(32)30-22(19-12-9-14-35-19)20(26(33)34-15(2)3)16(4)28-27(30)36-23/h7-12,14-15,22H,5-6,13H2,1-4H3/b23-21-
InChIKey
OKVPEGBSIYWOJR-LNVKXUELSA-N
Compound name
propan-2-yl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.15158 227.8
[M+Na]+ 544.13352 239.5
[M-H]- 520.13702 238.2
[M+NH4]+ 539.17812 239.5
[M+K]+ 560.10746 233.3
[M+H-H2O]+ 504.14156 223.4
[M+HCOO]- 566.14250 237.2
[M+CH3COO]- 580.15815 236.7
[M+Na-2H]- 542.11897 219.0
[M]+ 521.14375 239.6
[M]- 521.14485 239.6
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.