CID 441290

Rocuronium

Structural Information

Molecular Formula
C32H53N2O4
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)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
InChI
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
YXRDKMPIGHSVRX-OOJCLDBCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-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-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3096
References

5043
Patents

529.4005 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.40778 235.6
[M+Na]+ 552.38972 233.7
[M-H]- 528.39322 239.7
[M+NH4]+ 547.43432 247.2
[M+K]+ 568.36366 222.6
[M+H-H2O]+ 512.39776 227.5
[M+HCOO]- 574.39870 230.7
[M+CH3COO]- 588.41435 238.3
[M+Na-2H]- 550.37517 226.8
[M]+ 529.39995 222.0
[M]- 529.40105 222.0
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