CID 3039404

50588-00-6

Structural Information

Molecular Formula
C36H64N2O3
SMILES
CCCCC(=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]5O)[N+]6(CCCCC6)C)C
InChI
InChI=1S/C36H64N2O3/c1-6-7-14-33(39)41-32-23-26-15-16-27-28(36(26,3)25-31(32)38(5)21-12-9-13-22-38)17-18-35(2)29(27)24-30(34(35)40)37(4)19-10-8-11-20-37/h26-32,34,40H,6-25H2,1-5H3/q+2/t26-,27+,28-,29-,30?,31?,32-,34-,35-,36-/m0/s1
InChIKey
BOLDVHVQRZBLDB-SQRFCVJBSA-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] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.4917 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.49898 250.5
[M+Na]+ 595.48092 246.2
[M-H]- 571.48442 252.3
[M+NH4]+ 590.52552 261.0
[M+K]+ 611.45486 228.8
[M+H-H2O]+ 555.48896 241.2
[M+HCOO]- 617.48990 241.8
[M+CH3COO]- 631.50555 241.0
[M+Na-2H]- 593.46637 243.6
[M]+ 572.49115 233.3
[M]- 572.49225 233.3
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.