CID 391131

241127-79-7

Structural Information

Molecular Formula
C25H29NO4
SMILES
C1C2CC3CC1CC(C2)(C3)COC(=O)C4=CC=C(C=C4)NCC5=C(C=CC(=C5)O)O
InChI
InChI=1S/C25H29NO4/c27-22-5-6-23(28)20(10-22)14-26-21-3-1-19(2-4-21)24(29)30-15-25-11-16-7-17(12-25)9-18(8-16)13-25/h1-6,10,16-18,26-28H,7-9,11-15H2
InChIKey
MXKHJVTZHIIIMQ-UHFFFAOYSA-N
Compound name
1-adamantylmethyl 4-[(2,5-dihydroxyphenyl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

407.20966 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21694 192.0
[M+Na]+ 430.19888 191.2
[M-H]- 406.20238 189.9
[M+NH4]+ 425.24348 207.2
[M+K]+ 446.17282 186.7
[M+H-H2O]+ 390.20692 182.0
[M+HCOO]- 452.20786 195.2
[M+CH3COO]- 466.22351 196.3
[M+Na-2H]- 428.18433 199.2
[M]+ 407.20911 191.9
[M]- 407.21021 191.9
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