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]+ 376.22710 188.4
[M+Na]+ 398.20904 189.1
[M-H]- 374.21254 187.7
[M+NH4]+ 393.25364 207.4
[M+K]+ 414.18298 183.1
[M+H-H2O]+ 358.21708 177.1
[M+HCOO]- 420.21802 192.8
[M+CH3COO]- 434.23367 193.7
[M+Na-2H]- 396.19449 196.3
[M]+ 375.21927 187.0
[M]- 375.22037 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.