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
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 |