CID 205605

18303-52-1

Structural Information

Molecular Formula
C27H46NO2
SMILES
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[N+]5(CCCCC5)C)C)C
InChI
InChI=1S/C27H46NO2/c1-18(29)21-10-11-22-20-9-8-19-16-25(30)24(28(4)14-6-5-7-15-28)17-27(19,3)23(20)12-13-26(21,22)2/h19-25,30H,5-17H2,1-4H3/q+1/t19-,20?,21+,22?,23?,24-,25-,26+,27-/m0/s1
InChIKey
LUFZQPJEOQITQP-RRTOWNRTSA-N
Compound name
1-[(2S,3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2-(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-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.35284 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.36012 210.0
[M+Na]+ 439.34206 210.3
[M-H]- 415.34556 212.6
[M+NH4]+ 434.38666 227.8
[M+K]+ 455.31600 198.2
[M+H-H2O]+ 399.35010 202.9
[M+HCOO]- 461.35104 209.3
[M+CH3COO]- 475.36669 220.2
[M+Na-2H]- 437.32751 205.7
[M]+ 416.35229 195.6
[M]- 416.35339 195.6
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.