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

literature stripe

Patent stripe

patents stripe