CID 60111

106086-24-2

Structural Information

Molecular Formula
C27H34N4O4S2
SMILES
COC(=O)C(CCCCNC(=O)C1CSC(N1)C2=CC=CC=C2)NC(=O)C3CSC(N3)C4=CC=CC=C4
InChI
InChI=1S/C27H34N4O4S2/c1-35-27(34)20(29-24(33)22-17-37-26(31-22)19-12-6-3-7-13-19)14-8-9-15-28-23(32)21-16-36-25(30-21)18-10-4-2-5-11-18/h2-7,10-13,20-22,25-26,30-31H,8-9,14-17H2,1H3,(H,28,32)(H,29,33)
InChIKey
PSSWHTQSHSCFJD-UHFFFAOYSA-N
Compound name
methyl 2,6-bis[(2-phenyl-1,3-thiazolidine-4-carbonyl)amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.20215 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.20943 221.5
[M+Na]+ 565.19137 219.6
[M-H]- 541.19487 226.9
[M+NH4]+ 560.23597 225.3
[M+K]+ 581.16531 213.8
[M+H-H2O]+ 525.19941 213.7
[M+HCOO]- 587.20035 224.6
[M+CH3COO]- 601.21600 241.4
[M+Na-2H]- 563.17682 214.3
[M]+ 542.20160 218.3
[M]- 542.20270 218.3
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.