PubChemLite - Tashironin a (C22H30O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=C(CCC5)C)C)C)O

InChI

InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1

InChIKey

SGFRFWVBCRSHNZ-JHMPXYSCSA-N

Compound name

[(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methylcyclopentene-1-carboxylate

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]+	391.21150	182.0
[M+Na]+	413.19344	189.1
[M-H]-	389.19694	185.0
[M+NH4]+	408.23804	210.0
[M+K]+	429.16738	184.5
[M+H-H2O]+	373.20148	179.0
[M+HCOO]-	435.20242	186.9
[M+CH3COO]-	449.21807	191.1
[M+Na-2H]-	411.17889	185.3
[M]+	390.20367	186.3
[M]-	390.20477	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

182.0

[M+Na]+

413.19344

189.1

[M-H]-

389.19694

185.0

[M+NH4]+

408.23804

210.0

[M+K]+

429.16738

184.5

[M+H-H2O]+

373.20148

179.0

[M+HCOO]-

435.20242

186.9

[M+CH3COO]-

449.21807

191.1

[M+Na-2H]-

411.17889

185.3

[M]+

390.20367

186.3

[M]-

390.20477

186.3

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

Tashironin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe