CID 57524487

Apremilast (m13)

Structural Information

Molecular Formula
C26H28N2O13S
SMILES
CC(=O)NC1=CC=CC2=C1C(=O)N(C2=O)[C@H](CS(=O)(=O)C)C3=CC(=C(C=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C26H28N2O13S/c1-11(29)27-14-6-4-5-13-18(14)24(34)28(23(13)33)15(10-42(3,37)38)12-7-8-16(39-2)17(9-12)40-26-21(32)19(30)20(31)22(41-26)25(35)36/h4-9,15,19-22,26,30-32H,10H2,1-3H3,(H,27,29)(H,35,36)/t15-,19+,20+,21-,22+,26-/m1/s1
InChIKey
IHODEIGSZXAFEQ-YIKHYSHPSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.1312 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.13848 229.6
[M+Na]+ 631.12042 235.2
[M-H]- 607.12392 228.8
[M+NH4]+ 626.16502 232.2
[M+K]+ 647.09436 228.3
[M+H-H2O]+ 591.12846 216.0
[M+HCOO]- 653.12940 234.1
[M+CH3COO]- 667.14505 259.4
[M+Na-2H]- 629.10587 246.8
[M]+ 608.13065 246.9
[M]- 608.13175 246.9
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.