CID 197954

Paravallarinol

Structural Information

Molecular Formula
C22H37NO2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)NC)C)CO)O
InChI
InChI=1S/C22H37NO2/c1-14(25)18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24/h4,14,16-20,23-25H,5-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKey
JASSGIGGJMGBFO-QLPKIABKSA-N
Compound name
(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.28244 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.28972 187.9
[M+Na]+ 370.27166 194.3
[M+NH4]+ 365.31626 199.5
[M+K]+ 386.24560 185.7
[M-H]- 346.27516 190.1
[M+Na-2H]- 368.25711 188.8
[M]+ 347.28189 189.4
[M]- 347.28299 189.4
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.