CID 51807

Brn 0470288

Structural Information

Molecular Formula
C40H46ClN3O8
SMILES
CCCN(CCC)C(=O)C(CCC(=O)OCCCOC(=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/C40H46ClN3O8/c1-5-21-43(22-6-2)40(49)34(42-38(47)28-11-8-7-9-12-28)18-20-36(45)51-23-10-24-52-37(46)26-32-27(3)44(35-19-17-31(50-4)25-33(32)35)39(48)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,42,47)
InChIKey
DCSAKGPASAPAIA-UHFFFAOYSA-N
Compound name
3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypropyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.29736 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.30464 276.9
[M+Na]+ 754.28658 275.8
[M-H]- 730.29008 285.9
[M+NH4]+ 749.33118 275.0
[M+K]+ 770.26052 274.1
[M+H-H2O]+ 714.29462 265.2
[M+HCOO]- 776.29556 288.3
[M+CH3COO]- 790.31121 289.5
[M+Na-2H]- 752.27203 267.7
[M]+ 731.29681 291.2
[M]- 731.29791 291.2
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.