CID 3039428

50588-13-1

Structural Information

Molecular Formula
C35H60N2O4
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(CCCCC6)C)OC(=O)C)C
InChI
InChI=1S/C35H60N2O4/c1-24(38)40-31-21-26-13-14-27-28(35(26,4)23-30(31)36(5)17-9-7-10-18-36)15-16-34(3)29(27)22-32(41-25(2)39)33(34)37(6)19-11-8-12-20-37/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
VDHXEEFKMZFZMW-XGHATYIMSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-2,17-bis(1-methylpiperidin-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

572.4553 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.462576 247.5
[M+Na]+ 595.444518 243.8
[M-H]- 571.448024 250.8
[M+NH4]+ 590.489123 258.4
[M+K]+ 611.418458 228.1
[M+H-H2O]+ 555.452560 238.7
[M+HCOO]- 617.453501 239.9
[M+CH3COO]- 631.469151 241.8
[M+Na-2H]- 593.429966 241.1
[M]+ 572.45475142 231.6
[M]- 572.45584858 231.6
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.