CID 54583796

Bisnicalaterine d

Structural Information

Molecular Formula
C39H47N4O2
SMILES
CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=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/C39H46N4O2/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/h4,6-7,9-12,22,25,32,38,40,44H,5,8,13-21,23H2,1-3H3/p+1/b24-4-/t25-,32+,38-,39+,43+/m0/s1
InChIKey
ILPBHDHHAZOYPC-RBBMVLDQSA-O
Compound name
(2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-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

1
References

0
Patents

603.3699 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.37718 243.9
[M+Na]+ 626.35912 247.3
[M-H]- 602.36262 244.5
[M+NH4]+ 621.40372 252.1
[M+K]+ 642.33306 229.9
[M+H-H2O]+ 586.36716 229.0
[M+HCOO]- 648.36810 237.8
[M+CH3COO]- 662.38375 243.9
[M+Na-2H]- 624.34457 239.8
[M]+ 603.36935 237.8
[M]- 603.37045 237.8
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

No patent data available for this compound.