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]+ 844.40468 293.4
[M+Na]+ 866.38662 287.9
[M-H]- 842.39012 301.3
[M+NH4]+ 861.43122 283.5
[M+K]+ 882.36056 286.1
[M+H-H2O]+ 826.39466 279.2
[M+HCOO]- 888.39560 297.0
[M+CH3COO]- 902.41125 308.3
[M+Na-2H]- 864.37207 282.5
[M]+ 843.39685 303.9
[M]- 843.39795 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.