CID 11578541

9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

Structural Information

Molecular Formula
C36H44N8O9
SMILES
CC(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)C(C5=CC=C(C=C5)O)O
InChI
InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)
InChIKey
SYBLQDYULNRQHI-UHFFFAOYSA-N
Compound name
9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

732.3231 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.33038 247.4
[M+Na]+ 755.31232 251.7
[M-H]- 731.31582 234.3
[M+NH4]+ 750.35692 244.1
[M+K]+ 771.28626 236.1
[M+H-H2O]+ 715.32036 216.5
[M+HCOO]- 777.32130 245.5
[M+CH3COO]- 791.33695 249.0
[M+Na-2H]- 753.29777 237.1
[M]+ 732.32255 253.2
[M]- 732.32365 253.2
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.