CID 60164

Adapalene

Structural Information

Molecular Formula
C28H28O3
SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
InChIKey
LZCDAPDGXCYOEH-UHFFFAOYSA-N
Compound name
6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

572
References

17642
Patents

412.20386 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21114 194.5
[M+Na]+ 435.19308 194.9
[M-H]- 411.19658 194.7
[M+NH4]+ 430.23768 210.6
[M+K]+ 451.16702 189.0
[M+H-H2O]+ 395.20112 181.8
[M+HCOO]- 457.20206 196.1
[M+CH3COO]- 471.21771 199.1
[M+Na-2H]- 433.17853 200.4
[M]+ 412.20331 194.1
[M]- 412.20441 194.1
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