CID 126455959

1190105-65-7

Structural Information

Molecular Formula
C32H53N2O3
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)N5CCCC5)C)C)[N+]6(CCCC6)CC=C
InChI
InChI=1S/C32H53N2O3/c1-5-16-34(17-8-9-18-34)28-20-26-24-11-10-23-19-29(36)27(33-14-6-7-15-33)21-32(23,4)25(24)12-13-31(26,3)30(28)37-22(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
LBWBPSXAJLSPRH-OOJCLDBCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-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
1
Annotation Hits

0
References

0
Patents

513.40564 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.41292 235.3
[M+Na]+ 536.39486 234.2
[M-H]- 512.39836 239.8
[M+NH4]+ 531.43946 250.9
[M+K]+ 552.36880 221.3
[M+H-H2O]+ 496.40290 228.6
[M+HCOO]- 558.40384 233.7
[M+CH3COO]- 572.41949 235.2
[M+Na-2H]- 534.38031 224.0
[M]+ 513.40509 222.1
[M]- 513.40619 222.1
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.