CID 67897955

3-acetyl rocuronium

Structural Information

Molecular Formula
C34H55N2O5
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCOCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCC6)CC=C)C
InChI
InChI=1S/C34H55N2O5/c1-6-15-36(16-7-8-17-36)30-21-28-26-10-9-25-20-31(40-23(2)37)29(35-13-18-39-19-14-35)22-34(25,5)27(26)11-12-33(28,4)32(30)41-24(3)38/h6,25-32H,1,7-22H2,2-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
YTOBUTQXJPRYPH-XQIGCQGXSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-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
1
Annotation Hits

0
References

0
Patents

571.4111 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.41838 244.3
[M+Na]+ 594.40032 241.4
[M-H]- 570.40382 249.1
[M+NH4]+ 589.44492 254.4
[M+K]+ 610.37426 231.7
[M+H-H2O]+ 554.40836 236.2
[M+HCOO]- 616.40930 239.3
[M+CH3COO]- 630.42495 247.5
[M+Na-2H]- 592.38577 234.5
[M]+ 571.41055 232.9
[M]- 571.41165 232.9
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.