CID 91810684

Apremilast (m15)

Structural Information

Molecular Formula
C27H32N2O14S
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C27H32N2O14S/c1-4-41-18-10-13(8-9-17(18)42-27-22(33)20(31)21(32)23(43-27)26(37)38)16(11-44(3,39)40)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(35)36/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,29,34)(H,35,36)(H,37,38)/t16-,20+,21+,22-,23+,27-/m1/s1
InChIKey
BEMHBAMCTAUZIO-RWIDXYMRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(1S)-1-[(3-acetamido-2-carboxybenzoyl)amino]-2-methylsulfonylethyl]-2-ethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

640.1574 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.16468 237.4
[M+Na]+ 663.14662 241.7
[M-H]- 639.15012 238.4
[M+NH4]+ 658.19122 240.3
[M+K]+ 679.12056 233.1
[M+H-H2O]+ 623.15466 222.8
[M+HCOO]- 685.15560 242.0
[M+CH3COO]- 699.17125 266.3
[M+Na-2H]- 661.13207 264.1
[M]+ 640.15685 260.1
[M]- 640.15795 260.1
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.