CID 162642710

Thalidomide-propargyne-peg2-cooh

Structural Information

Molecular Formula
C21H20N2O8
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)C#CCOCCOCCC(=O)O
InChI
InChI=1S/C21H20N2O8/c24-17-6-5-16(19(27)22-17)23-20(28)14-4-3-13(12-15(14)21(23)29)2-1-8-30-10-11-31-9-7-18(25)26/h3-4,12,16H,5-11H2,(H,25,26)(H,22,24,27)
InChIKey
KZTYSRQJBNPAOM-UHFFFAOYSA-N
Compound name
3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.12198 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12926 194.8
[M+Na]+ 451.11120 202.3
[M-H]- 427.11470 194.1
[M+NH4]+ 446.15580 201.4
[M+K]+ 467.08514 195.6
[M+H-H2O]+ 411.11924 180.5
[M+HCOO]- 473.12018 202.0
[M+CH3COO]- 487.13583 225.7
[M+Na-2H]- 449.09665 190.3
[M]+ 428.12143 190.4
[M]- 428.12253 190.4
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.