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 235.7
[M+Na]+ 591.17062 244.8
[M+NH4]+ 586.21522 238.4
[M+K]+ 607.14456 238.1
[M-H]- 567.17412 238.7
[M+Na-2H]- 589.15607 236.8
[M]+ 568.18085 238.3
[M]- 568.18195 238.3
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.