CID 46846152

Bisnicalaterine b

Structural Information

Molecular Formula
C39H49N4O2
SMILES
CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=C(C=CC7=C6C8=C(N7)[C@H]9C[C@@H](/C(=C\C)/C[N@+]9(CC8)C)CCO)O
InChI
InChI=1S/C39H48N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,25,31-32,38,40,44H,5,8,13-23H2,1-3H3/p+1/b24-4-/t25-,31-,32+,38-,39+,43+/m0/s1
InChIKey
VOTSDECPXOPQEF-RDIXYSTHSA-O
Compound name
(2R,3E,5R,12bR)-8-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

605.38556 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.39284 244.3
[M+Na]+ 628.37478 246.7
[M-H]- 604.37828 244.3
[M+NH4]+ 623.41938 252.3
[M+K]+ 644.34872 229.4
[M+H-H2O]+ 588.38282 229.3
[M+HCOO]- 650.38376 236.8
[M+CH3COO]- 664.39941 243.7
[M+Na-2H]- 626.36023 239.2
[M]+ 605.38501 236.8
[M]- 605.38611 236.8
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.