CID 3039424

50588-10-8

Structural Information

Molecular Formula
C34H58N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5[N+]6(CCCC6)C)OC(=O)C)C
InChI
InChI=1S/C34H58N2O4/c1-23(37)39-30-20-25-12-13-26-27(34(25,4)22-29(30)35(5)16-8-7-9-17-35)14-15-33(3)28(26)21-31(40-24(2)38)32(33)36(6)18-10-11-19-36/h25-32H,7-22H2,1-6H3/q+2/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
PGNHCYLFAFKFNZ-XQIGCQGXSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-17-(1-methylpyrrolidin-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

558.43964 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.44692 243.9
[M+Na]+ 581.42886 241.6
[M-H]- 557.43236 248.3
[M+NH4]+ 576.47346 257.5
[M+K]+ 597.40280 225.4
[M+H-H2O]+ 541.43690 237.3
[M+HCOO]- 603.43784 239.1
[M+CH3COO]- 617.45349 238.3
[M+Na-2H]- 579.41431 236.6
[M]+ 558.43909 230.0
[M]- 558.44019 230.0
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.