CID 499365

Nsc672656

Structural Information

Molecular Formula
C45H56N8O7
SMILES
CC(C1C(=O)NC(C(=O)NC2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)O
InChI
InChI=1S/C45H56N8O7/c1-27(54)39-45(60)52-37(24-29-15-6-3-7-16-29)42(57)48-34-21-12-18-32(34)40(55)50-36(23-28-13-4-2-5-14-28)43(58)51-38(25-30-26-47-33-19-9-8-17-31(30)33)44(59)49-35(41(56)53-39)20-10-11-22-46/h2-9,13-17,19,26-27,32,34-39,47,54H,10-12,18,20-25,46H2,1H3,(H,48,57)(H,49,59)(H,50,55)(H,51,58)(H,52,60)(H,53,56)
InChIKey
HDVBHVIESHEOIN-UHFFFAOYSA-N
Compound name
10-(4-aminobutyl)-4,16-dibenzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.0]docosane-3,6,9,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.4272 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.43448 266.5
[M+Na]+ 843.41642 273.4
[M-H]- 819.41992 255.5
[M+NH4]+ 838.46102 264.9
[M+K]+ 859.39036 258.6
[M+H-H2O]+ 803.42446 235.4
[M+HCOO]- 865.42540 265.8
[M+CH3COO]- 879.44105 268.8
[M+Na-2H]- 841.40187 261.9
[M]+ 820.42665 279.4
[M]- 820.42775 279.4
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.