CID 131901

Org-9273

Structural Information

Molecular Formula
C31H53N2O4
SMILES
CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCCC6)C
InChI
InChI=1S/C31H53N2O4/c1-21(34)37-29-27(33(4)14-6-5-7-15-33)19-25-23-9-8-22-18-28(35)26(32-12-16-36-17-13-32)20-31(22,3)24(23)10-11-30(25,29)2/h22-29,35H,5-20H2,1-4H3/q+1/t22-,23?,24?,25?,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
DHYOZTTVCWLBTR-JHKQNVCFSA-N
Compound name
[(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-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

1
References

1
Patents

517.4005 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.40778 232.9
[M+Na]+ 540.38972 230.2
[M-H]- 516.39322 236.2
[M+NH4]+ 535.43432 242.9
[M+K]+ 556.36366 220.3
[M+H-H2O]+ 500.39776 222.5
[M+HCOO]- 562.39870 225.6
[M+CH3COO]- 576.41435 237.0
[M+Na-2H]- 538.37517 226.0
[M]+ 517.39995 217.3
[M]- 517.40105 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe