CID 64360

50741-83-8

Structural Information

Molecular Formula
C26H29NO3
SMILES
CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)NC5=CC=CC=C5C(=O)O)C
InChI
InChI=1S/C26H29NO3/c1-16-7-8-20(9-17(16)2)25-11-18-10-19(12-25)14-26(13-18,15-25)24(30)27-22-6-4-3-5-21(22)23(28)29/h3-9,18-19H,10-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKey
DTADCQZFUVPRNG-UHFFFAOYSA-N
Compound name
2-[[3-(3,4-dimethylphenyl)adamantane-1-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.21475 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22203 195.9
[M+Na]+ 426.20397 196.5
[M-H]- 402.20747 195.2
[M+NH4]+ 421.24857 213.7
[M+K]+ 442.17791 191.5
[M+H-H2O]+ 386.21201 185.1
[M+HCOO]- 448.21295 199.0
[M+CH3COO]- 462.22860 200.7
[M+Na-2H]- 424.18942 202.0
[M]+ 403.21420 195.2
[M]- 403.21530 195.2
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.