PubChemLite - (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one 12-glucoside (C21H34O8)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)C=C(C12CCC(C2)C(C)(COC3C(C(C(C(O3)CO)O)O)O)O)C

InChI

InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3

InChIKey

FSQYQQPZIHCQMQ-UHFFFAOYSA-N

Compound name

3-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-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]+	415.23265	196.4
[M+Na]+	437.21459	199.3
[M-H]-	413.21809	198.3
[M+NH4]+	432.25919	206.5
[M+K]+	453.18853	197.4
[M+H-H2O]+	397.22263	192.3
[M+HCOO]-	459.22357	201.6
[M+CH3COO]-	473.23922	216.7
[M+Na-2H]-	435.20004	193.3
[M]+	414.22482	192.6
[M]-	414.22592	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.23265

196.4

[M+Na]+

437.21459

199.3

[M-H]-

413.21809

198.3

[M+NH4]+

432.25919

206.5

[M+K]+

453.18853

197.4

[M+H-H2O]+

397.22263

192.3

[M+HCOO]-

459.22357

201.6

[M+CH3COO]-

473.23922

216.7

[M+Na-2H]-

435.20004

193.3

[M]+

414.22482

192.6

[M]-

414.22592

192.6

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

(4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one 12-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe