CID 3068147

Dihydroxygenine-ajmaline bromide

Structural Information

Molecular Formula
C45H61N2O7
SMILES
CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(=O)OC6CCC7(C(C6)CCC8C7CCC9(C8(CCC9C1=CC(=O)OC1)O)C)C)C1=CC=CC=C1N4C
InChI
InChI=1S/C45H61N2O7/c1-5-27-28-20-34-39-44(32-8-6-7-9-33(32)46(39)4)21-35(38(28)40(44)50)47(34,41(27)51)22-37(49)54-26-12-15-42(2)25(19-26)10-11-31-30(42)13-16-43(3)29(14-17-45(31,43)52)24-18-36(48)53-23-24/h6-9,18,25-31,34-35,38-41,50-52H,5,10-17,19-23H2,1-4H3/q+1
InChIKey
KQKIBPHENIYGEF-UHFFFAOYSA-N
Compound name
[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.4479 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.45518 318.3
[M+Na]+ 764.43712 323.1
[M-H]- 740.44062 314.6
[M+NH4]+ 759.48172 320.1
[M+K]+ 780.41106 326.2
[M+H-H2O]+ 724.44516 309.7
[M+HCOO]- 786.44610 320.2
[M+CH3COO]- 800.46175 321.8
[M+Na-2H]- 762.42257 315.6
[M]+ 741.44735 333.8
[M]- 741.44845 333.8
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

No patent data available for this compound.