CID 169502069

Apremilast metabolite m16

Structural Information

Molecular Formula
C28H32N2O14S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)COC4C(C(C(C(O4)C(=O)O)O)O)O)OC
InChI
InChI=1S/C28H32N2O14S/c1-4-42-18-10-13(8-9-17(18)41-2)16(12-45(3,39)40)30-25(35)14-6-5-7-15(20(14)26(30)36)29-19(31)11-43-28-23(34)21(32)22(33)24(44-28)27(37)38/h5-10,16,21-24,28,32-34H,4,11-12H2,1-3H3,(H,29,31)(H,37,38)/t16-,21?,22?,23?,24?,28?/m1/s1
InChIKey
PXGRPRMSHWEHFT-UDZHXUHWSA-N
Compound name
6-[2-[[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.1574 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.16468 237.2
[M+Na]+ 675.14662 242.4
[M-H]- 651.15012 236.3
[M+NH4]+ 670.19122 239.6
[M+K]+ 691.12056 235.3
[M+H-H2O]+ 635.15466 223.5
[M+HCOO]- 697.15560 241.3
[M+CH3COO]- 711.17125 267.3
[M+Na-2H]- 673.13207 254.3
[M]+ 652.15685 253.6
[M]- 652.15795 253.6
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.