CID 57328615

Chembl2011796

Structural Information

Molecular Formula
C26H31NO5
SMILES
COC1=CC(=C(C=C1C(=O)NCC2=C(C=C(C=C2)O)O)C34CC5CC(C3)CC(C5)C4)OC
InChI
InChI=1S/C26H31NO5/c1-31-23-10-24(32-2)21(26-11-15-5-16(12-26)7-17(6-15)13-26)9-20(23)25(30)27-14-18-3-4-19(28)8-22(18)29/h3-4,8-10,15-17,28-29H,5-7,11-14H2,1-2H3,(H,27,30)
InChIKey
WDLDXQVTSRCDMN-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

73
Patents

437.2202 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.22748 201.8
[M+Na]+ 460.20942 201.8
[M-H]- 436.21292 200.0
[M+NH4]+ 455.25402 216.1
[M+K]+ 476.18336 198.3
[M+H-H2O]+ 420.21746 191.9
[M+HCOO]- 482.21840 204.4
[M+CH3COO]- 496.23405 206.0
[M+Na-2H]- 458.19487 207.4
[M]+ 437.21965 204.1
[M]- 437.22075 204.1
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