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 251.0
[M+Na]+ 623.47585 258.5
[M+NH4]+ 618.52045 264.2
[M+K]+ 639.44979 246.9
[M-H]- 599.47935 257.3
[M+Na-2H]- 621.46130 253.3
[M]+ 600.48608 254.7
[M]- 600.48718 254.7
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.