CID 163494

Rhizonin a

Structural Information

Molecular Formula
C42H65N7O9
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)CC2=COC=C2)C)C)C)CC(C)C)CC3=COC=C3)C)C(C)C)C(C)C
InChI
InChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)
InChIKey
MHYASXKHPXOUMD-UHFFFAOYSA-N
Compound name
18-butan-2-yl-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

52
Patents

811.4844 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.49168 275.5
[M+Na]+ 834.47362 280.0
[M-H]- 810.47712 267.6
[M+NH4]+ 829.51822 273.8
[M+K]+ 850.44756 260.0
[M+H-H2O]+ 794.48166 249.9
[M+HCOO]- 856.48260 274.6
[M+CH3COO]- 870.49825 277.5
[M+Na-2H]- 832.45907 274.9
[M]+ 811.48385 285.9
[M]- 811.48495 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

literature stripe

Patent stripe

patents stripe