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 255.8
[M+Na]+ 615.44962 251.5
[M-H]- 591.45312 260.6
[M+NH4]+ 610.49422 264.5
[M+K]+ 631.42356 233.7
[M+H-H2O]+ 575.45766 243.1
[M+HCOO]- 637.45860 247.6
[M+CH3COO]- 651.47425 243.0
[M+Na-2H]- 613.43507 248.7
[M]+ 592.45985 236.7
[M]- 592.46095 236.7
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.