CID 3077868

135804-46-5

Structural Information

Molecular Formula
C26H30ClN3O4
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCN4CCN(CC4)C
InChI
InChI=1S/C26H30ClN3O4/c1-18-22(17-25(31)34-15-14-29-12-10-28(2)11-13-29)23-16-21(33-3)8-9-24(23)30(18)26(32)19-4-6-20(27)7-5-19/h4-9,16H,10-15,17H2,1-3H3
InChIKey
AYYWJLNLZBRZHS-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.19247 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19975 218.1
[M+Na]+ 506.18169 225.0
[M-H]- 482.18519 224.4
[M+NH4]+ 501.22629 224.9
[M+K]+ 522.15563 218.6
[M+H-H2O]+ 466.18973 206.6
[M+HCOO]- 528.19067 227.4
[M+CH3COO]- 542.20632 237.5
[M+Na-2H]- 504.16714 213.4
[M]+ 483.19192 224.0
[M]- 483.19302 224.0
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.