CID 57524484

O-demethyl apremilast glucuronide

Structural Information

Molecular Formula
C27H30N2O13S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C27H30N2O13S/c1-4-40-18-10-13(8-9-17(18)41-27-22(33)20(31)21(32)23(42-27)26(36)37)16(11-43(3,38)39)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(29)35/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,36,37)/t16-,20+,21+,22-,23+,27-/m1/s1
InChIKey
FEVPQGVGJIHPEA-RWIDXYMRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

622.14685 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.15413 232.5
[M+Na]+ 645.13607 238.0
[M-H]- 621.13957 231.6
[M+NH4]+ 640.18067 235.0
[M+K]+ 661.11001 231.0
[M+H-H2O]+ 605.14411 218.8
[M+HCOO]- 667.14505 236.9
[M+CH3COO]- 681.16070 262.1
[M+Na-2H]- 643.12152 249.7
[M]+ 622.14630 249.8
[M]- 622.14740 249.8
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

patents stripe