CID 5841040

477734-65-9

Structural Information

Molecular Formula
C29H38N4O4S2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)N4CCCCC4
InChI
InChI=1S/C29H38N4O4S2/c1-21-14-13-19-32-25(21)30-26(31-16-10-8-11-17-31)22(27(32)36)20-23-28(37)33(29(38)39-23)18-12-7-5-3-2-4-6-9-15-24(34)35/h13-14,19-20H,2-12,15-18H2,1H3,(H,34,35)/b23-20-
InChIKey
YQYPHMGFQZKECC-ATJXCDBQSA-N
Compound name
11-[(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[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

570.23346 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.24074 235.0
[M+Na]+ 593.22268 238.6
[M-H]- 569.22618 236.5
[M+NH4]+ 588.26728 236.5
[M+K]+ 609.19662 228.9
[M+H-H2O]+ 553.23072 225.9
[M+HCOO]- 615.23166 233.4
[M+CH3COO]- 629.24731 250.1
[M+Na-2H]- 591.20813 225.6
[M]+ 570.23291 237.1
[M]- 570.23401 237.1
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.