CID 3039406

50588-01-7

Structural Information

Molecular Formula
C38H60N2O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC([C@@H]2O)[N+]4(CCCCC4)C)CC[C@@H]5[C@@]3(CC([C@H](C5)OC(=O)C6=CC=CC=C6)[N+]7(CCCCC7)C)C
InChI
InChI=1S/C38H60N2O3/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3/q+2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-/m0/s1
InChIKey
IJLPRCJIPDYREY-RBLKSQSVSA-N
Compound name
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,16-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.4604 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.46768 249.6
[M+Na]+ 615.44962 259.9
[M+NH4]+ 610.49422 264.2
[M+K]+ 631.42356 246.7
[M-H]- 591.45312 258.9
[M+Na-2H]- 613.43507 254.9
[M]+ 592.45985 254.8
[M]- 592.46095 254.8
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.