CID 3072202

Brn 4886380

Structural Information

Molecular Formula
C21H24N2O5
SMILES
CC(CC(=O)O)N1C2=CC=CC=C2N=C1CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H24N2O5/c1-13(9-20(24)25)23-16-8-6-5-7-15(16)22-19(23)12-14-10-17(26-2)21(28-4)18(11-14)27-3/h5-8,10-11,13H,9,12H2,1-4H3,(H,24,25)
InChIKey
QVCVVRKOZPJBIX-UHFFFAOYSA-N
Compound name
3-[2-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.16852 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.175796 191.3
[M+Na]+ 407.157738 199.8
[M-H]- 383.161244 196.0
[M+NH4]+ 402.202343 202.6
[M+K]+ 423.131678 196.4
[M+H-H2O]+ 367.165780 182.2
[M+HCOO]- 429.166721 210.0
[M+CH3COO]- 443.182371 220.2
[M+Na-2H]- 405.143186 191.0
[M]+ 384.16797142 200.0
[M]- 384.16906858 200.0
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.