CID 445091

Bms 195614

Structural Information

Molecular Formula
C29H24N2O3
SMILES
CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
InChI
InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
InChIKey
WGLMBRZXZDAQHP-UHFFFAOYSA-N
Compound name
4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

185
Patents

448.17868 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18596 211.2
[M+Na]+ 471.16790 217.5
[M-H]- 447.17140 219.5
[M+NH4]+ 466.21250 220.6
[M+K]+ 487.14184 210.6
[M+H-H2O]+ 431.17594 198.9
[M+HCOO]- 493.17688 226.0
[M+CH3COO]- 507.19253 218.5
[M+Na-2H]- 469.15335 214.1
[M]+ 448.17813 210.1
[M]- 448.17923 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe