CID 3079571

126054-44-2

Structural Information

Molecular Formula
C27H46N3O2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4N(C)CC#N)C)OC(=O)C[N+](C)(C)C
InChI
InChI=1S/C27H46N3O2/c1-26-13-11-20(32-25(31)18-30(4,5)6)17-19(26)7-8-21-22-9-10-24(29(3)16-15-28)27(22,2)14-12-23(21)26/h19-24H,7-14,16-18H2,1-6H3/q+1/t19-,20-,21?,22?,23?,24-,26-,27-/m0/s1
InChIKey
KLYPZECFBKUPII-NCBXRUEHSA-N
Compound name
[2-[[(3S,5S,10S,13S,17S)-17-[cyanomethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.359 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36628 208.0
[M+Na]+ 467.34822 214.4
[M+NH4]+ 462.39282 215.6
[M+K]+ 483.32216 203.8
[M-H]- 443.35172 204.6
[M+Na-2H]- 465.33367 207.2
[M]+ 444.35845 207.5
[M]- 444.35955 207.5
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.