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 297.1
[M+Na]+ 880.40222 291.1
[M-H]- 856.40572 304.7
[M+NH4]+ 875.44682 286.6
[M+K]+ 896.37616 289.2
[M+H-H2O]+ 840.41026 282.8
[M+HCOO]- 902.41120 300.3
[M+CH3COO]- 916.42685 310.8
[M+Na-2H]- 878.38767 285.7
[M]+ 857.41245 307.8
[M]- 857.41355 307.8
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.