CID 91810683

Apremilast (m9)

Structural Information

Molecular Formula
C21H24N2O8S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)NC(=O)C2=C(C(=CC=C2)NC(=O)C)C(=O)O)O
InChI
InChI=1S/C21H24N2O8S/c1-4-31-18-10-13(8-9-17(18)25)16(11-32(3,29)30)23-20(26)14-6-5-7-15(22-12(2)24)19(14)21(27)28/h5-10,16,25H,4,11H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t16-/m1/s1
InChIKey
ZHUCOAKDLOTYGA-MRXNPFEDSA-N
Compound name
2-acetamido-6-[[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

464.12534 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13262 203.8
[M+Na]+ 487.11456 206.3
[M-H]- 463.11806 207.1
[M+NH4]+ 482.15916 209.6
[M+K]+ 503.08850 204.2
[M+H-H2O]+ 447.12260 195.3
[M+HCOO]- 509.12354 216.1
[M+CH3COO]- 523.13919 233.7
[M+Na-2H]- 485.10001 201.9
[M]+ 464.12479 208.5
[M]- 464.12589 208.5
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.