CID 5311399

Rapacuronium

Structural Information

Molecular Formula
C37H61N2O4
SMILES
CCC(=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)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C
InChI
InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1
InChIKey
HTIKWNNIPGXLGM-YLINKJIISA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-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] propanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

137
References

1486
Patents

597.46313 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.47041 255.0
[M+Na]+ 620.45235 249.8
[M-H]- 596.45585 257.4
[M+NH4]+ 615.49695 263.1
[M+K]+ 636.42629 238.1
[M+H-H2O]+ 580.46039 243.7
[M+HCOO]- 642.46133 247.1
[M+CH3COO]- 656.47698 254.0
[M+Na-2H]- 618.43780 244.2
[M]+ 597.46258 239.8
[M]- 597.46368 239.8
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