CID 5931055

618077-12-6

Structural Information

Molecular Formula
C25H26N4O4S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=C(C=C4)OC)NCCOC
InChI
InChI=1S/C25H26N4O4S2/c1-16-5-4-12-28-22(16)27-21(26-11-14-32-2)19(23(28)30)15-20-24(31)29(25(34)35-20)13-10-17-6-8-18(33-3)9-7-17/h4-9,12,15,26H,10-11,13-14H2,1-3H3/b20-15-
InChIKey
SYZADAOEBKRIPD-HKWRFOASSA-N
Compound name
(5Z)-5-[[2-(2-methoxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.13956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.14684 220.7
[M+Na]+ 533.12878 229.5
[M-H]- 509.13228 227.1
[M+NH4]+ 528.17338 226.9
[M+K]+ 549.10272 220.5
[M+H-H2O]+ 493.13682 211.6
[M+HCOO]- 555.13776 228.7
[M+CH3COO]- 569.15341 243.4
[M+Na-2H]- 531.11423 216.7
[M]+ 510.13901 227.6
[M]- 510.14011 227.6
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.