PubChemLite - Betaenone b (C21H36O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)CCO

InChI

InChI=1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1

InChIKey

PUZNAAVWFXQUDM-HBKHSIGZSA-N

Compound name

(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

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]+	369.26358	184.1
[M+Na]+	391.24552	189.6
[M-H]-	367.24902	183.6
[M+NH4]+	386.29012	202.2
[M+K]+	407.21946	187.0
[M+H-H2O]+	351.25356	182.0
[M+HCOO]-	413.25450	191.7
[M+CH3COO]-	427.27015	216.7
[M+Na-2H]-	389.23097	182.1
[M]+	368.25575	183.1
[M]-	368.25685	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.26358

184.1

[M+Na]+

391.24552

189.6

[M-H]-

367.24902

183.6

[M+NH4]+

386.29012

202.2

[M+K]+

407.21946

187.0

[M+H-H2O]+

351.25356

182.0

[M+HCOO]-

413.25450

191.7

[M+CH3COO]-

427.27015

216.7

[M+Na-2H]-

389.23097

182.1

[M]+

368.25575

183.1

[M]-

368.25685

183.1

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

Betaenone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe