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]+ 376.227096 189.1
[M+Na]+ 398.209038 189.9
[M-H]- 374.212544 188.7
[M+NH4]+ 393.253643 206.6
[M+K]+ 414.182978 184.3
[M+H-H2O]+ 358.217080 178.9
[M+HCOO]- 420.218021 193.4
[M+CH3COO]- 434.233671 194.5
[M+Na-2H]- 396.194486 194.9
[M]+ 375.21927142 188.0
[M]- 375.22036858 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.