CID 10327320

Bismahanine

Structural Information

Molecular Formula
C46H48N2O4
SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4C5=C(C=C6C(=C5)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)CCC=C(C)C)O)O
InChI
InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3
InChIKey
DUWZYYIUQUHQBX-UHFFFAOYSA-N
Compound name
10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

692.3614 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.36868 278.2
[M+Na]+ 715.35062 286.7
[M-H]- 691.35412 284.6
[M+NH4]+ 710.39522 282.5
[M+K]+ 731.32456 278.6
[M+H-H2O]+ 675.35866 265.8
[M+HCOO]- 737.35960 278.8
[M+CH3COO]- 751.37525 280.3
[M+Na-2H]- 713.33607 270.3
[M]+ 692.36085 284.8
[M]- 692.36195 284.8
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

patents stripe