CID 218733

3-deacetyl-17-acetyldacuronium bromide

Structural Information

Molecular Formula
C33H58N2O3
SMILES
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C
InChI
InChI=1S/C33H58N2O3/c1-23(36)38-31-28(34(4)16-8-6-9-17-34)21-27-25-13-12-24-20-30(37)29(35(5)18-10-7-11-19-35)22-33(24,3)26(25)14-15-32(27,31)2/h24-31,37H,6-22H2,1-5H3/q+2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
DNYGUSUWFYEAJL-ZZZJANDJSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

530.44476 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.45204 234.9
[M+Na]+ 553.43398 243.7
[M+NH4]+ 548.47858 249.5
[M+K]+ 569.40792 231.8
[M-H]- 529.43748 241.9
[M+Na-2H]- 551.41943 238.2
[M]+ 530.44421 239.1
[M]- 530.44531 239.1
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