CID 70685217

Chembl2011800

Structural Information

Molecular Formula
C25H29NO4
SMILES
COC1=C(C=C(C=C1)C(=O)NCC2=C(C=C(C=C2)O)O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C25H29NO4/c1-30-23-5-3-18(24(29)26-14-19-2-4-20(27)10-22(19)28)9-21(23)25-11-15-6-16(12-25)8-17(7-15)13-25/h2-5,9-10,15-17,27-28H,6-8,11-14H2,1H3,(H,26,29)
InChIKey
MZAJLDVRKVEVKU-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

407.20966 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21694 193.1
[M+Na]+ 430.19888 203.6
[M+NH4]+ 425.24348 203.9
[M+K]+ 446.17282 193.7
[M-H]- 406.20238 194.7
[M+Na-2H]- 428.18433 192.4
[M]+ 407.20911 195.1
[M]- 407.21021 195.1
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