CID 51811

Brn 0471017

Structural Information

Molecular Formula
C40H47ClN4O7
SMILES
CCCN(CCC)C(=O)C(CCC(=O)NCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C40H47ClN4O7/c1-5-22-44(23-6-2)40(50)34(43-38(48)28-11-8-7-9-12-28)18-20-36(46)42-21-10-24-52-37(47)26-32-27(3)45(35-19-17-31(51-4)25-33(32)35)39(49)29-13-15-30(41)16-14-29/h7-9,11-17,19,25,34H,5-6,10,18,20-24,26H2,1-4H3,(H,42,46)(H,43,48)
InChIKey
CBHVJCYCLIGOFM-UHFFFAOYSA-N
Compound name
3-[[4-benzamido-5-(dipropylamino)-5-oxopentanoyl]amino]propyl 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

730.31335 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.32063 278.4
[M+Na]+ 753.30257 276.7
[M-H]- 729.30607 287.3
[M+NH4]+ 748.34717 276.4
[M+K]+ 769.27651 274.5
[M+H-H2O]+ 713.31061 266.7
[M+HCOO]- 775.31155 290.7
[M+CH3COO]- 789.32720 292.8
[M+Na-2H]- 751.28802 269.8
[M]+ 730.31280 290.8
[M]- 730.31390 290.8
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.