CID 36883

Brn 3012852

Structural Information

Molecular Formula
C25H29NO2
SMILES
CC1=CC(=CC(=C1C)NC2=CC=CC=C2C(=O)O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C25H29NO2/c1-15-7-20(25-12-17-8-18(13-25)10-19(9-17)14-25)11-23(16(15)2)26-22-6-4-3-5-21(22)24(27)28/h3-7,11,17-19,26H,8-10,12-14H2,1-2H3,(H,27,28)
InChIKey
HKEWMXWCGJGWLE-UHFFFAOYSA-N
Compound name
2-[5-(1-adamantyl)-2,3-dimethylanilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.21982 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.22710 189.1
[M+Na]+ 398.20904 189.9
[M-H]- 374.21254 188.7
[M+NH4]+ 393.25364 206.6
[M+K]+ 414.18298 184.3
[M+H-H2O]+ 358.21708 178.9
[M+HCOO]- 420.21802 193.4
[M+CH3COO]- 434.23367 194.5
[M+Na-2H]- 396.19449 194.9
[M]+ 375.21927 188.0
[M]- 375.22037 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.