CID 218421

Dacuronium

Structural Information

Molecular Formula
C33H58N2O3
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5O)[N+]6(CCCCC6)C)C
InChI
InChI=1S/C33H58N2O3/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34/h24-31,37H,6-22H2,1-5H3/q+2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
XQFBAGUGBNQLRT-ZZZJANDJSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-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-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

17
References

105
Patents

530.44476 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.452036 239.1
[M+Na]+ 553.433978 236.2
[M-H]- 529.437484 241.6
[M+NH4]+ 548.478583 251.4
[M+K]+ 569.407918 219.2
[M+H-H2O]+ 513.442020 230.2
[M+HCOO]- 575.442961 231.5
[M+CH3COO]- 589.458611 233.0
[M+Na-2H]- 551.419426 233.5
[M]+ 530.44421142 221.1
[M]- 530.44530858 221.1
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