CID 16429312

618077-78-4

Structural Information

Molecular Formula
C28H29N3O4S2
SMILES
CCCCCCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OC)C5=CC=CS5)/C1=O
InChI
InChI=1S/C28H29N3O4S2/c1-4-5-6-7-10-15-30-19-13-9-8-12-18(19)22(25(30)32)24-26(33)31-23(20-14-11-16-36-20)21(27(34)35-3)17(2)29-28(31)37-24/h8-9,11-14,16,23H,4-7,10,15H2,1-3H3/b24-22-
InChIKey
DZDOGEQWAKFYME-GYHWCHFESA-N
Compound name
methyl (2Z)-2-(1-heptyl-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

535.16 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.16728 230.1
[M+Na]+ 558.14922 242.7
[M+NH4]+ 553.19382 235.7
[M+K]+ 574.12316 236.2
[M-H]- 534.15272 233.7
[M+Na-2H]- 556.13467 232.7
[M]+ 535.15945 233.8
[M]- 535.16055 233.8
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.