CID 64297

Brn 3009144

Structural Information

Molecular Formula
C25H29NO2
SMILES
CC12CC3CC(C1)CC(C3)(C2)CC4=CC=C(C=C4)NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C25H29NO2/c1-24-11-18-10-19(12-24)15-25(14-18,16-24)13-17-6-8-20(9-7-17)26-22-5-3-2-4-21(22)23(27)28/h2-9,18-19,26H,10-16H2,1H3,(H,27,28)
InChIKey
RLZKVDJTLMDUGA-UHFFFAOYSA-N
Compound name
2-[4-[(3-methyl-1-adamantyl)methyl]anilino]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 188.4
[M+Na]+ 398.209038 189.1
[M-H]- 374.212544 187.7
[M+NH4]+ 393.253643 207.4
[M+K]+ 414.182978 183.1
[M+H-H2O]+ 358.217080 177.1
[M+HCOO]- 420.218021 192.8
[M+CH3COO]- 434.233671 193.7
[M+Na-2H]- 396.194486 196.3
[M]+ 375.21927142 187.0
[M]- 375.22036858 187.0
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.