CID 6474408

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

Structural Information

Molecular Formula
C49H77N7O5
SMILES
CCCCCCCCCCCCC/C=C/[C@H](C(CO)NC(=O)CCCCCCCCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C)O
InChI
InChI=1S/C49H77N7O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-25-45(58)44(37-57)54-47(60)27-22-19-16-15-18-21-26-46(59)52-40-28-29-41-39(35-40)36-43(53-41)49(61)56-33-31-55(32-34-56)48-42(51-38(2)3)24-23-30-50-48/h20,23-25,28-30,35-36,38,44-45,51,53,57-58H,4-19,21-22,26-27,31-34,37H2,1-3H3,(H,52,59)(H,54,60)/b25-20+/t44?,45-/m1/s1
InChIKey
JIRSHYKVPHCNJS-IRGOVGDISA-N
Compound name
N'-[(E,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.59863 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.60591 299.2
[M+Na]+ 866.58785 287.5
[M-H]- 842.59135 296.2
[M+NH4]+ 861.63245 284.9
[M+K]+ 882.56179 281.2
[M+H-H2O]+ 826.59589 285.4
[M+HCOO]- 888.59683 299.9
[M+CH3COO]- 902.61248 309.3
[M+Na-2H]- 864.57330 287.1
[M]+ 843.59808 300.3
[M]- 843.59918 300.3
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.