CID 6474409

[r-[r*,s*-(e)]]-n-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-4-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1h-indol-5-yl]oxy]butanamide

Structural Information

Molecular Formula
C43H66N6O5
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCOC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C)O
InChI
InChI=1S/C43H66N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-40(51)39(32-50)47-41(52)21-18-29-54-35-22-23-36-34(30-35)31-38(46-36)43(53)49-27-25-48(26-28-49)42-37(45-33(2)3)19-17-24-44-42/h16-17,19-20,22-24,30-31,33,39-40,45-46,50-51H,4-15,18,21,25-29,32H2,1-3H3,(H,47,52)/b20-16+/t39-,40+/m0/s1
InChIKey
GQMRZAGSWPESAT-MTPWHYRRSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-4-[[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]oxy]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.50946 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.51674 280.0
[M+Na]+ 769.49868 271.9
[M-H]- 745.50218 277.8
[M+NH4]+ 764.54328 269.9
[M+K]+ 785.47262 265.3
[M+H-H2O]+ 729.50672 266.4
[M+HCOO]- 791.50766 282.1
[M+CH3COO]- 805.52331 288.8
[M+Na-2H]- 767.48413 269.4
[M]+ 746.50891 281.1
[M]- 746.51001 281.1
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.