PubChemLite - Paravallarinol (C22H37NO2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	348.28972	187.8
[M+Na]+	370.27166	190.1
[M-H]-	346.27516	188.7
[M+NH4]+	365.31626	208.0
[M+K]+	386.24560	184.2
[M+H-H2O]+	330.27970	181.8
[M+HCOO]-	392.28064	194.6
[M+CH3COO]-	406.29629	194.5
[M+Na-2H]-	368.25711	186.4
[M]+	347.28189	179.1
[M]-	347.28299	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.28972

187.8

[M+Na]+

370.27166

190.1

[M-H]-

346.27516

188.7

[M+NH4]+

365.31626

208.0

[M+K]+

386.24560

184.2

[M+H-H2O]+

330.27970

181.8

[M+HCOO]-

392.28064

194.6

[M+CH3COO]-

406.29629

194.5

[M+Na-2H]-

368.25711

186.4

[M]+

347.28189

179.1

[M]-

347.28299

179.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Paravallarinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe