CID 6474410

[r-[r*,s*-(e)]]-n-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-6-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1h-indol-5-yl]oxy]hexanamide

Structural Information

Molecular Formula
C45H70N6O5
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCOC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C)O
InChI
InChI=1S/C45H70N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22-42(53)41(34-52)49-43(54)23-18-16-19-31-56-37-24-25-38-36(32-37)33-40(48-38)45(55)51-29-27-50(28-30-51)44-39(47-35(2)3)21-20-26-46-44/h17,20-22,24-26,32-33,35,41-42,47-48,52-53H,4-16,18-19,23,27-31,34H2,1-3H3,(H,49,54)/b22-17+/t41-,42+/m0/s1
InChIKey
SFJPKFCZFKPPFY-ZDBNQQQJSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]oxy]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.5408 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.54808 286.9
[M+Na]+ 797.53002 277.9
[M-H]- 773.53352 284.3
[M+NH4]+ 792.57462 275.7
[M+K]+ 813.50396 271.1
[M+H-H2O]+ 757.53806 273.0
[M+HCOO]- 819.53900 288.4
[M+CH3COO]- 833.55465 294.0
[M+Na-2H]- 795.51547 275.5
[M]+ 774.54025 288.6
[M]- 774.54135 288.6
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.