CID 131751382

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

Structural Information

Molecular Formula

SMILES

CC1CC(=O)C=C(C12CCC(C2)C(C)(CO)OC3C(C(C(C(O3)CO)O)O)O)C

InChI

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

InChIKey

UQEPDFZSKJICHS-UHFFFAOYSA-N

Compound name

3-[1-hydroxy-2-[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

2
Annotation Hits: 0
References: 1
Patents: 414.22537 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

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

Literature stripe

Patent stripe