CID 128491

Ym-16638

Structural Information

Molecular Formula
C18H22N2O5S3
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=NN=C(S2)SCC(=O)O
InChI
InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKey
RRUNJEUMTFLLDY-UHFFFAOYSA-N
Compound name
2-[[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

255
Patents

442.0691 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.07638 195.2
[M+Na]+ 465.05832 201.2
[M-H]- 441.06182 195.5
[M+NH4]+ 460.10292 203.1
[M+K]+ 481.03226 193.3
[M+H-H2O]+ 425.06636 188.5
[M+HCOO]- 487.06730 196.7
[M+CH3COO]- 501.08295 221.4
[M+Na-2H]- 463.04377 190.2
[M]+ 442.06855 202.0
[M]- 442.06965 202.0
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

patents stripe