CID 6474407

[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]hexanediamide

Structural Information

Molecular Formula
C45H69N7O5
SMILES
CCCCCCCCCCCCC/C=C/[C@H](C(CO)NC(=O)CCCCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C)O
InChI
InChI=1S/C45H69N7O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-41(54)40(33-53)50-43(56)23-18-17-22-42(55)48-36-24-25-37-35(31-36)32-39(49-37)45(57)52-29-27-51(28-30-52)44-38(47-34(2)3)20-19-26-46-44/h16,19-21,24-26,31-32,34,40-41,47,49,53-54H,4-15,17-18,22-23,27-30,33H2,1-3H3,(H,48,55)(H,50,56)/b21-16+/t40?,41-/m1/s1
InChIKey
YZWUDHHSRIDKLN-IPDJDWATSA-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]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.536 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.54328 286.0
[M+Na]+ 810.52522 276.1
[M-H]- 786.52872 283.8
[M+NH4]+ 805.56982 274.0
[M+K]+ 826.49916 270.3
[M+H-H2O]+ 770.53326 272.6
[M+HCOO]- 832.53420 288.0
[M+CH3COO]- 846.54985 299.2
[M+Na-2H]- 808.51067 275.3
[M]+ 787.53545 285.9
[M]- 787.53655 285.9
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.