CID 49777787

(2e)-11-(4'-aminophenyl)-5,9-o-cyclo-4,6,8-trimethyl-11-oxo-undec-2-enoic acid

Structural Information

Molecular Formula
C20H27NO4
SMILES
C[C@@H]1C[C@H]([C@H](O[C@H]1CC(=O)C2=CC=C(C=C2)N)C(C)/C=C/C(=O)O)C
InChI
InChI=1S/C20H27NO4/c1-12(4-9-19(23)24)20-14(3)10-13(2)18(25-20)11-17(22)15-5-7-16(21)8-6-15/h4-9,12-14,18,20H,10-11,21H2,1-3H3,(H,23,24)/b9-4+/t12?,13-,14-,18+,20-/m1/s1
InChIKey
RHBKNRVHUONUJZ-GCVWEONUSA-N
Compound name
(E)-4-[(2S,3R,5R,6S)-6-[2-(4-aminophenyl)-2-oxoethyl]-3,5-dimethyloxan-2-yl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.194 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20128 186.0
[M+Na]+ 368.18322 189.3
[M-H]- 344.18672 190.6
[M+NH4]+ 363.22782 196.6
[M+K]+ 384.15716 186.7
[M+H-H2O]+ 328.19126 178.3
[M+HCOO]- 390.19220 200.3
[M+CH3COO]- 404.20785 216.3
[M+Na-2H]- 366.16867 181.4
[M]+ 345.19345 183.3
[M]- 345.19455 183.3
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.