CID 53555

Dazmegrel

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3
InChI
InChI=1S/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)
InChIKey
DEQLGSOHGTZKFB-UHFFFAOYSA-N
Compound name
3-[3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

209
References

479
Patents

283.13208 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 165.7
[M+Na]+ 306.12130 175.6
[M-H]- 282.12480 169.3
[M+NH4]+ 301.16590 181.6
[M+K]+ 322.09524 170.7
[M+H-H2O]+ 266.12934 157.2
[M+HCOO]- 328.13028 186.3
[M+CH3COO]- 342.14593 177.5
[M+Na-2H]- 304.10675 167.2
[M]+ 283.13153 169.7
[M]- 283.13263 169.7
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