CID 205036

17224-49-6

Structural Information

Molecular Formula
C24H40NO3
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(C[C@@H]1[N+](C)(C)C)C)C
InChI
InChI=1S/C24H40NO3/c1-15(26)28-21-13-16-7-8-17-18-9-10-22(27)23(18,2)12-11-19(17)24(16,3)14-20(21)25(4,5)6/h16-21H,7-14H2,1-6H3/q+1/t16-,17-,18-,19-,20-,21-,23-,24-/m0/s1
InChIKey
DVFCBPZJWODVEW-NDMIVGHGSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.3008 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.30808 195.6
[M+Na]+ 413.29002 198.3
[M-H]- 389.29352 200.3
[M+NH4]+ 408.33462 215.9
[M+K]+ 429.26396 189.1
[M+H-H2O]+ 373.29806 192.4
[M+HCOO]- 435.29900 203.1
[M+CH3COO]- 449.31465 222.4
[M+Na-2H]- 411.27547 197.2
[M]+ 390.30025 189.4
[M]- 390.30135 189.4
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.