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]+ 392.18562 188.5
[M+Na]+ 414.16756 188.6
[M-H]- 390.17106 186.5
[M+NH4]+ 409.21216 205.8
[M+K]+ 430.14150 184.1
[M+H-H2O]+ 374.17560 178.4
[M+HCOO]- 436.17654 191.1
[M+CH3COO]- 450.19219 193.2
[M+Na-2H]- 412.15301 196.5
[M]+ 391.17779 187.1
[M]- 391.17889 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.