CID 170855505

Np-001800

Structural Information

Molecular Formula
C42H53N7O9
SMILES
CC(C)C1CC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C2CCCN2C(=O)CNC1=O)CC3=CNC4=CC=CC=C43)C(C5=CC(=C(C=C5)O)CC=C(C)C)O
InChI
InChI=1S/C42H53N7O9/c1-23(2)11-12-25-16-26(13-14-34(25)51)38(54)37-42(58)44-20-28(50)18-30(24(3)4)39(55)46-22-36(53)49-15-7-10-33(49)41(57)47-32(40(56)45-21-35(52)48-37)17-27-19-43-31-9-6-5-8-29(27)31/h5-6,8-9,11,13-14,16,19,24,30,32-33,37-38,43,51,54H,7,10,12,15,17-18,20-22H2,1-4H3,(H,44,58)(H,45,56)(H,46,55)(H,47,57)(H,48,52)
InChIKey
AOSPTBNJYLDDEY-UHFFFAOYSA-N
Compound name
12-[hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.3905 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.39778 264.3
[M+Na]+ 822.37972 269.3
[M-H]- 798.38322 254.2
[M+NH4]+ 817.42432 262.1
[M+K]+ 838.35366 252.5
[M+H-H2O]+ 782.38776 233.1
[M+HCOO]- 844.38870 263.1
[M+CH3COO]- 858.40435 266.2
[M+Na-2H]- 820.36517 258.1
[M]+ 799.38995 274.1
[M]- 799.39105 274.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.