CID 65776

Indocate

Structural Information

Molecular Formula
C22H26N2O2
SMILES
CC1=C(N(C2=C1C=C(C=C2)C(=O)OCCN(C)C)CC3=CC=CC=C3)C
InChI
InChI=1S/C22H26N2O2/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4/h5-11,14H,12-13,15H2,1-4H3
InChIKey
YKWQHMLRAPIWDP-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 1-benzyl-2,3-dimethylindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

64
Patents

350.19943 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.206706 187.3
[M+Na]+ 373.188648 195.4
[M-H]- 349.192154 195.5
[M+NH4]+ 368.233253 202.7
[M+K]+ 389.162588 191.2
[M+H-H2O]+ 333.196690 178.2
[M+HCOO]- 395.197631 210.7
[M+CH3COO]- 409.213281 222.0
[M+Na-2H]- 371.174096 188.1
[M]+ 350.19888142 194.1
[M]- 350.19997858 194.1
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