CID 3039402

50587-98-9

Structural Information

Molecular Formula
C37H64N2O4
SMILES
CCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(CC1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3CC([C@@H]5OC(=O)CC)[N+]6(CCCCC6)C)C
InChI
InChI=1S/C37H64N2O4/c1-7-33(40)42-32-23-26-15-16-27-28(37(26,4)25-31(32)39(6)21-13-10-14-22-39)17-18-36(3)29(27)24-30(35(36)43-34(41)8-2)38(5)19-11-9-12-20-38/h26-32,35H,7-25H2,1-6H3/q+2/t26-,27+,28-,29-,30?,31?,32-,35-,36-,37-/m0/s1
InChIKey
WJTJHGCFDURNIL-OCDSHMEQSA-N
Compound name
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.48663 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.49391 255.2
[M+Na]+ 623.47585 250.5
[M-H]- 599.47935 257.9
[M+NH4]+ 618.52045 264.9
[M+K]+ 639.44979 234.5
[M+H-H2O]+ 583.48389 246.0
[M+HCOO]- 645.48483 246.8
[M+CH3COO]- 659.50048 247.1
[M+Na-2H]- 621.46130 247.9
[M]+ 600.48608 239.8
[M]- 600.48718 239.8
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.