CID 70681015

Chembl2011794

Structural Information

Molecular Formula
C24H27NO5
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=C(C(=C4)C(=O)NCC5=C(C=C(C=C5)O)O)O)O
InChI
InChI=1S/C24H27NO5/c26-17-2-1-16(20(27)6-17)12-25-23(30)18-7-19(22(29)8-21(18)28)24-9-13-3-14(10-24)5-15(4-13)11-24/h1-2,6-8,13-15,26-29H,3-5,9-12H2,(H,25,30)
InChIKey
DHXXJPGHCYCRET-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

33
Patents

409.18893 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19621 190.4
[M+Na]+ 432.17815 199.9
[M+NH4]+ 427.22275 200.1
[M+K]+ 448.15209 191.5
[M-H]- 408.18165 190.6
[M+Na-2H]- 430.16360 188.4
[M]+ 409.18838 191.7
[M]- 409.18948 191.7
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