CID 228285

Pilocereine

Structural Information

Molecular Formula
C45H65N3O6
SMILES
CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C
InChI
InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3
InChIKey
AFQDIEHIPKSXRL-UHFFFAOYSA-N
Compound name
6-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.48737 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.49465 295.8
[M+Na]+ 766.47659 294.8
[M-H]- 742.48009 299.0
[M+NH4]+ 761.52119 289.9
[M+K]+ 782.45053 291.1
[M+H-H2O]+ 726.48463 280.1
[M+HCOO]- 788.48557 291.2
[M+CH3COO]- 802.50122 300.1
[M+Na-2H]- 764.46204 280.6
[M]+ 743.48682 300.0
[M]- 743.48792 300.0
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.