CID 3039508

50700-73-7

Structural Information

Molecular Formula
C37H62N2O4
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]5OC(=O)C)[N+]6(CCCCC6)CC=C)C
InChI
InChI=1S/C37H62N2O4/c1-7-18-39(21-12-9-13-22-39)32-24-31-29-15-14-28-23-34(42-26(2)40)33(38(6)19-10-8-11-20-38)25-37(28,5)30(29)16-17-36(31,4)35(32)43-27(3)41/h7,28-35H,1,8-25H2,2-6H3/q+2/t28-,29+,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
CXQCYLCHKZTQRI-VEIKIYIESA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-16-(1-prop-2-enylpiperidin-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

598.47095 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.47823 254.3
[M+Na]+ 621.46017 249.9
[M-H]- 597.46367 257.0
[M+NH4]+ 616.50477 264.0
[M+K]+ 637.43411 233.3
[M+H-H2O]+ 581.46821 245.2
[M+HCOO]- 643.46915 246.1
[M+CH3COO]- 657.48480 246.3
[M+Na-2H]- 619.44562 246.9
[M]+ 598.47040 238.2
[M]- 598.47150 238.2
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.