CID 5799482

609793-11-5

Structural Information

Molecular Formula
C28H32N4O5S2
SMILES
C1=CC2=NC(=C(C(=O)N2C=C1)/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)NCC4=CC=CO4
InChI
InChI=1S/C28H32N4O5S2/c33-24(34)14-7-5-3-1-2-4-6-9-16-32-27(36)22(39-28(32)38)18-21-25(29-19-20-12-11-17-37-20)30-23-13-8-10-15-31(23)26(21)35/h8,10-13,15,17-18,29H,1-7,9,14,16,19H2,(H,33,34)/b22-18-
InChIKey
UAOKVXMOWGQCML-PYCFMQQDSA-N
Compound name
11-[(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1814 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.18868 234.6
[M+Na]+ 591.17062 241.0
[M-H]- 567.17412 240.5
[M+NH4]+ 586.21522 238.2
[M+K]+ 607.14456 233.2
[M+H-H2O]+ 551.17866 227.1
[M+HCOO]- 613.17960 241.7
[M+CH3COO]- 627.19525 249.2
[M+Na-2H]- 589.15607 228.4
[M]+ 568.18085 243.0
[M]- 568.18195 243.0
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.