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]+ 641.164676 237.4
[M+Na]+ 663.146618 241.7
[M-H]- 639.150124 238.4
[M+NH4]+ 658.191223 240.3
[M+K]+ 679.120558 233.1
[M+H-H2O]+ 623.154660 222.8
[M+HCOO]- 685.155601 242.0
[M+CH3COO]- 699.171251 266.3
[M+Na-2H]- 661.132066 264.1
[M]+ 640.15685142 260.1
[M]- 640.15794858 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

literature stripe

Patent stripe

No patent data available for this compound.