CID 70681016

Chembl2011799

Structural Information

Molecular Formula
C24H27NO4
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C(=O)NCC5=C(C=C(C=C5)O)O)O
InChI
InChI=1S/C24H27NO4/c26-19-3-1-18(22(28)9-19)13-25-23(29)17-2-4-21(27)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26-28H,5-7,10-13H2,(H,25,29)
InChIKey
FXWMRZHJFYXBFU-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

393.194 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 189.3
[M+Na]+ 416.18322 189.6
[M-H]- 392.18672 186.6
[M+NH4]+ 411.22782 204.8
[M+K]+ 432.15716 184.7
[M+H-H2O]+ 376.19126 180.3
[M+HCOO]- 438.19220 191.4
[M+CH3COO]- 452.20785 193.8
[M+Na-2H]- 414.16867 196.1
[M]+ 393.19345 187.9
[M]- 393.19455 187.9
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