CID 203950

15500-67-1

Structural Information

Molecular Formula
C33H56N2O6
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(CC1[N+]4(CCOCC4)C)C)CC[C@]5(C3CC([C@@H]5OC(=O)C)[N+]6(CCOCC6)C)C
InChI
InChI=1S/C33H56N2O6/c1-22(36)40-30-19-24-7-8-25-26(33(24,4)21-29(30)35(6)13-17-39-18-14-35)9-10-32(3)27(25)20-28(31(32)41-23(2)37)34(5)11-15-38-16-12-34/h24-31H,7-21H2,1-6H3/q+2/t24-,25?,26?,27?,28?,29?,30-,31-,32-,33-/m0/s1
InChIKey
YPLRJKQOKCEYOX-CSJYSYQFSA-N
Compound name
[(3S,5S,10S,13S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(4-methylmorpholin-4-ium-4-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

576.4138 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.42108 238.6
[M+Na]+ 599.40302 246.7
[M+NH4]+ 594.44762 251.1
[M+K]+ 615.37696 237.5
[M-H]- 575.40652 246.6
[M+Na-2H]- 597.38847 240.2
[M]+ 576.41325 242.9
[M]- 576.41435 242.9
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.