CID 64288

Brn 2915798

Structural Information

Molecular Formula
C24H25NO4
SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=C(C=C4)NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C24H25NO4/c26-21(27)19-3-1-2-4-20(19)25-18-7-5-17(6-8-18)23-10-15-9-16(11-23)13-24(12-15,14-23)22(28)29/h1-8,15-16,25H,9-14H2,(H,26,27)(H,28,29)
InChIKey
BIUBFJVDJRRNKO-UHFFFAOYSA-N
Compound name
3-[4-(2-carboxyanilino)phenyl]adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.17834 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.185616 188.5
[M+Na]+ 414.167558 188.6
[M-H]- 390.171064 186.5
[M+NH4]+ 409.212163 205.8
[M+K]+ 430.141498 184.1
[M+H-H2O]+ 374.175600 178.4
[M+HCOO]- 436.176541 191.1
[M+CH3COO]- 450.192191 193.2
[M+Na-2H]- 412.153006 196.5
[M]+ 391.17779142 187.1
[M]- 391.17888858 187.1
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.