CID 3042213

59209-49-3

Structural Information

Molecular Formula
C47H60ClN5O8
SMILES
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(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/C47H60ClN5O8/c1-5-22-52(23-6-2)47(58)41(49-45(56)35-12-8-7-9-13-35)19-21-43(54)60-30-10-24-50-26-28-51(29-27-50)25-11-31-61-44(55)33-39-34(3)53(42-20-18-38(59-4)32-40(39)42)46(57)36-14-16-37(48)17-15-36/h7-9,12-18,20,32,41H,5-6,10-11,19,21-31,33H2,1-4H3,(H,49,56)
InChIKey
DTXSOXNSLFOQOO-UHFFFAOYSA-N
Compound name
3-[4-[3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypropyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.413 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.42028 296.7
[M+Na]+ 880.40222 303.4
[M+NH4]+ 875.44682 295.1
[M+K]+ 896.37616 300.0
[M-H]- 856.40572 300.0
[M+Na-2H]- 878.38767 298.5
[M]+ 857.41245 298.1
[M]- 857.41355 298.1
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.