CID 508441

Chembl110965

Structural Information

Molecular Formula
C18H26N2O3S
SMILES
CC[C@H](C)C(C(=O)OC)N1C(SCC1=O)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C18H26N2O3S/c1-6-12(2)16(18(22)23-5)20-15(21)11-24-17(20)13-7-9-14(10-8-13)19(3)4/h7-10,12,16-17H,6,11H2,1-5H3/t12-,16?,17?/m0/s1
InChIKey
FOPDRNIMLFSOGB-CDEQTRAXSA-N
Compound name
methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1664 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17368 184.7
[M+Na]+ 373.15562 189.0
[M-H]- 349.15912 191.1
[M+NH4]+ 368.20022 199.1
[M+K]+ 389.12956 187.4
[M+H-H2O]+ 333.16366 176.9
[M+HCOO]- 395.16460 198.6
[M+CH3COO]- 409.18025 219.0
[M+Na-2H]- 371.14107 178.5
[M]+ 350.16585 188.9
[M]- 350.16695 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.