CID 447492

3-{5-[amino(iminio)methyl]-1h-indol-2-yl}-5-methoxy-1,1'-biphenyl-2-olate

Structural Information

Molecular Formula
C22H19N3O2
SMILES
COC1=CC(=C(C(=C1)C2=CC3=C(N2)C=CC(=C3)C(=N)N)O)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
InChIKey
MINVOLKUPZPDNX-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-5-methoxy-3-phenylphenyl)-1H-indole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

357.14774 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15502 183.9
[M+Na]+ 380.13696 192.0
[M-H]- 356.14046 191.5
[M+NH4]+ 375.18156 195.8
[M+K]+ 396.11090 184.5
[M+H-H2O]+ 340.14500 174.9
[M+HCOO]- 402.14594 205.3
[M+CH3COO]- 416.16159 193.8
[M+Na-2H]- 378.12241 186.2
[M]+ 357.14719 182.4
[M]- 357.14829 182.4
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