CID 49777788

9-(4'-aminophenyl)-3,7-o-cyclo-2,4,6-trimethyl-9-oxo-nonanoic acid

Structural Information

Molecular Formula
C18H25NO4
SMILES
C[C@@H]1C[C@H]([C@H](O[C@H]1CC(=O)C2=CC=C(C=C2)N)C(C)C(=O)O)C
InChI
InChI=1S/C18H25NO4/c1-10-8-11(2)17(12(3)18(21)22)23-16(10)9-15(20)13-4-6-14(19)7-5-13/h4-7,10-12,16-17H,8-9,19H2,1-3H3,(H,21,22)/t10-,11-,12?,16+,17+/m1/s1
InChIKey
DUCJBKUWKFIECZ-JJRMKULNSA-N
Compound name
2-[(2S,3R,5R,6S)-6-[2-(4-aminophenyl)-2-oxoethyl]-3,5-dimethyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.17834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 178.0
[M+Na]+ 342.16756 181.8
[M-H]- 318.17106 182.9
[M+NH4]+ 337.21216 189.7
[M+K]+ 358.14150 180.2
[M+H-H2O]+ 302.17560 170.6
[M+HCOO]- 364.17654 192.8
[M+CH3COO]- 378.19219 211.7
[M+Na-2H]- 340.15301 174.4
[M]+ 319.17779 175.4
[M]- 319.17889 175.4
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.