PubChemLite - Obacunone 17-o-beta-d-glucoside (C32H42O13)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C

InChI

InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)

InChIKey

MXZVBPOYCKIXHN-UHFFFAOYSA-N

Compound name

9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid

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]+	635.26978	217.0
[M+Na]+	657.25172	215.5
[M-H]-	633.25522	212.9
[M+NH4]+	652.29632	215.6
[M+K]+	673.22566	201.7
[M+H-H2O]+	617.25976	203.9
[M+HCOO]-	679.26070	218.0
[M+CH3COO]-	693.27635	222.2
[M+Na-2H]-	655.23717	236.0
[M]+	634.26195	220.1
[M]-	634.26305	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.26978

217.0

[M+Na]+

657.25172

215.5

[M-H]-

633.25522

212.9

[M+NH4]+

652.29632

215.6

[M+K]+

673.22566

201.7

[M+H-H2O]+

617.25976

203.9

[M+HCOO]-

679.26070

218.0

[M+CH3COO]-

693.27635

222.2

[M+Na-2H]-

655.23717

236.0

[M]+

634.26195

220.1

[M]-

634.26305

220.1

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

Obacunone 17-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe