CID 57328616

Chembl2011795

Structural Information

Molecular Formula
C25H29NO5
SMILES
COC1=C(C=C(C(=C1)O)C(=O)NCC2=C(C=C(C=C2)O)O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C25H29NO5/c1-31-23-9-22(29)19(24(30)26-13-17-2-3-18(27)7-21(17)28)8-20(23)25-10-14-4-15(11-25)6-16(5-14)12-25/h2-3,7-9,14-16,27-29H,4-6,10-13H2,1H3,(H,26,30)
InChIKey
SQCLSKGGXIWWPU-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2-hydroxy-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

423.20456 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.21184 197.4
[M+Na]+ 446.19378 197.6
[M-H]- 422.19728 194.6
[M+NH4]+ 441.23838 211.7
[M+K]+ 462.16772 193.7
[M+H-H2O]+ 406.20182 188.2
[M+HCOO]- 468.20276 199.0
[M+CH3COO]- 482.21841 201.5
[M+Na-2H]- 444.17923 203.3
[M]+ 423.20401 198.0
[M]- 423.20511 198.0
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