CID 135411

6-(4-hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic acid

Structural Information

Molecular Formula
C27H26O3
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O
InChI
InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKey
LDGIHZJOIQSHPB-UHFFFAOYSA-N
Compound name
6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

152
References

719
Patents

398.1882 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19548 189.8
[M+Na]+ 421.17742 190.5
[M-H]- 397.18092 189.0
[M+NH4]+ 416.22202 206.0
[M+K]+ 437.15136 184.0
[M+H-H2O]+ 381.18546 177.9
[M+HCOO]- 443.18640 190.4
[M+CH3COO]- 457.20205 194.3
[M+Na-2H]- 419.16287 196.1
[M]+ 398.18765 187.8
[M]- 398.18875 187.8
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