CID 3038085

17224-53-2

Structural Information

Molecular Formula
C28H46NO3
SMILES
CC(=O)[C@H]1CC[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)[N+]5(CCCC5)C)C)C
InChI
InChI=1S/C28H46NO3/c1-18(30)22-10-11-23-21-9-8-20-16-26(32-19(2)31)25(29(5)14-6-7-15-29)17-28(20,4)24(21)12-13-27(22,23)3/h20-26H,6-17H2,1-5H3/q+1/t20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKey
NHLJVVVHJXKGIP-HHAIMBFSSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(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

444.34778 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.35506 216.4
[M+Na]+ 467.33700 217.4
[M-H]- 443.34050 220.9
[M+NH4]+ 462.38160 235.6
[M+K]+ 483.31094 206.2
[M+H-H2O]+ 427.34504 211.2
[M+HCOO]- 489.34598 218.5
[M+CH3COO]- 503.36163 226.2
[M+Na-2H]- 465.32245 210.0
[M]+ 444.34723 206.4
[M]- 444.34833 206.4
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.