PubChemLite - Tanghinigenin (C23H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C[C@H]4C[C@H]5[C@]3([C@]1(CC[C@@H]2C6=CC(=O)OC6)O)O5)O)C

InChI

InChI=1S/C23H32O5/c1-20-6-3-15(24)10-14(20)11-18-23(28-18)17(20)5-7-21(2)16(4-8-22(21,23)26)13-9-19(25)27-12-13/h9,14-18,24,26H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,20-,21+,22+,23+/m0/s1

InChIKey

XHBYSYUHABSUKR-IZFNFCPSSA-N

Compound name

3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-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]+	389.23226	185.6
[M+Na]+	411.21420	193.4
[M-H]-	387.21770	193.6
[M+NH4]+	406.25880	202.6
[M+K]+	427.18814	191.5
[M+H-H2O]+	371.22224	182.1
[M+HCOO]-	433.22318	188.2
[M+CH3COO]-	447.23883	194.1
[M+Na-2H]-	409.19965	186.8
[M]+	388.22443	185.5
[M]-	388.22553	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

185.6

[M+Na]+

411.21420

193.4

[M-H]-

387.21770

193.6

[M+NH4]+

406.25880

202.6

[M+K]+

427.18814

191.5

[M+H-H2O]+

371.22224

182.1

[M+HCOO]-

433.22318

188.2

[M+CH3COO]-

447.23883

194.1

[M+Na-2H]-

409.19965

186.8

[M]+

388.22443

185.5

[M]-

388.22553

185.5

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

Tanghinigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe