CID 6474406

[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]butanediamide

Structural Information

Molecular Formula
C43H65N7O5
SMILES
CCCCCCCCCCCCC/C=C/[C@H](C(CO)NC(=O)CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C)O
InChI
InChI=1S/C43H65N7O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39(52)38(31-51)48-41(54)23-22-40(53)46-34-20-21-35-33(29-34)30-37(47-35)43(55)50-27-25-49(26-28-50)42-36(45-32(2)3)18-17-24-44-42/h16-21,24,29-30,32,38-39,45,47,51-52H,4-15,22-23,25-28,31H2,1-3H3,(H,46,53)(H,48,54)/b19-16+/t38?,39-/m1/s1
InChIKey
YTYKSFNTXONXJT-SQZZGWTRSA-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]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.5047 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.51198 279.1
[M+Na]+ 782.49392 270.3
[M-H]- 758.49742 277.4
[M+NH4]+ 777.53852 268.4
[M+K]+ 798.46786 264.6
[M+H-H2O]+ 742.50196 266.1
[M+HCOO]- 804.50290 281.8
[M+CH3COO]- 818.51855 294.0
[M+Na-2H]- 780.47937 269.2
[M]+ 759.50415 278.5
[M]- 759.50525 278.5
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.