CID 129627353

1,2-dehydro-3-oxo rocuronium bromide

Structural Information

Molecular Formula
C32H49N2O4
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(C(=O)C4)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
InChI
InChI=1S/C32H49N2O4/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/h5,21,23-26,28,30H,1,6-20H2,2-4H3/q+1/t23-,24-,25-,26-,28+,30+,31+,32+/m1/s1
InChIKey
QFPBHOJKCUAMIE-FLUFYDMYSA-N
Compound name
[(5R,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-3-oxo-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.36926 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.37654 231.6
[M+Na]+ 548.35848 239.2
[M+NH4]+ 543.40308 243.1
[M+K]+ 564.33242 231.0
[M-H]- 524.36198 237.5
[M+Na-2H]- 546.34393 232.5
[M]+ 525.36871 234.8
[M]- 525.36981 234.8
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.