CID 6241357

624725-93-5

Structural Information

Molecular Formula
C24H24N4O5S2
SMILES
CC1=CN2C(=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)NCC4=CC=CO4)C=C1
InChI
InChI=1S/C24H24N4O5S2/c1-15-8-9-19-26-21(25-13-16-6-5-11-33-16)17(22(31)28(19)14-15)12-18-23(32)27(24(34)35-18)10-4-2-3-7-20(29)30/h5-6,8-9,11-12,14,25H,2-4,7,10,13H2,1H3,(H,29,30)/b18-12-
InChIKey
HLAOUQAQTYIYEI-PDGQHHTCSA-N
Compound name
6-[(5Z)-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.11884 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.12612 220.6
[M+Na]+ 535.10806 229.7
[M-H]- 511.11156 227.7
[M+NH4]+ 530.15266 226.8
[M+K]+ 551.08200 222.4
[M+H-H2O]+ 495.11610 214.1
[M+HCOO]- 557.11704 228.9
[M+CH3COO]- 571.13269 239.6
[M+Na-2H]- 533.09351 215.3
[M]+ 512.11829 228.4
[M]- 512.11939 228.4
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.