CID 3056194

1h-indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 3-(4-(2-((4-(benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl)oxy)ethyl)-1-piperazinyl)propyl ester, (+-)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C46H58ClN5O8
SMILES
CCCN(CCC)C(=O)C(CCC(=O)OCCN1CCN(CC1)CCCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)60-30-28-50-26-24-49(25-27-50)23-10-29-59-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)
InChIKey
WTTLPZZFYNQRBN-UHFFFAOYSA-N
Compound name
2-[4-[3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypropyl]piperazin-1-yl]ethyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.3974 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.404676 293.4
[M+Na]+ 866.386618 287.9
[M-H]- 842.390124 301.3
[M+NH4]+ 861.431223 283.5
[M+K]+ 882.360558 286.1
[M+H-H2O]+ 826.394660 279.2
[M+HCOO]- 888.395601 297.0
[M+CH3COO]- 902.411251 308.3
[M+Na-2H]- 864.372066 282.5
[M]+ 843.39685142 303.9
[M]- 843.39794858 303.9
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.