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 211.5
[M+Na]+ 467.34822 215.9
[M-H]- 443.35172 215.9
[M+NH4]+ 462.39282 227.9
[M+K]+ 483.32216 201.7
[M+H-H2O]+ 427.35626 201.5
[M+HCOO]- 489.35720 217.4
[M+CH3COO]- 503.37285 244.1
[M+Na-2H]- 465.33367 211.8
[M]+ 444.35845 201.4
[M]- 444.35955 201.4
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.