CID 108143

Tamibarotene

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C
InChI
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKey
MUTNCGKQJGXKEM-UHFFFAOYSA-N
Compound name
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

228
References

40301
Patents

351.18344 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 183.9
[M+Na]+ 374.17266 196.2
[M+NH4]+ 369.21726 194.0
[M+K]+ 390.14660 185.7
[M-H]- 350.17616 188.1
[M+Na-2H]- 372.15811 192.5
[M]+ 351.18289 187.1
[M]- 351.18399 187.1
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

patents stripe