PubChemLite - Cinncassiol d2 glucoside (C26H42O11)

Structural Information

Molecular Formula

SMILES

CC(COC1C(C(C(C(O1)CO)O)O)O)C2CC3C4(CC5(C2(C3(C(O5)C6C4(CCC6(C)O)O)O)C)O)C

InChI

InChI=1S/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3

InChIKey

UPEGWQJBOXUCSZ-UHFFFAOYSA-N

Compound name

3,7,10-trimethyl-11-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol

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]+	531.27998	227.8
[M+Na]+	553.26192	230.4
[M-H]-	529.26542	225.7
[M+NH4]+	548.30652	228.9
[M+K]+	569.23586	234.5
[M+H-H2O]+	513.26996	220.5
[M+HCOO]-	575.27090	231.0
[M+CH3COO]-	589.28655	235.1
[M+Na-2H]-	551.24737	238.5
[M]+	530.27215	226.3
[M]-	530.27325	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27998

227.8

[M+Na]+

553.26192

230.4

[M-H]-

529.26542

225.7

[M+NH4]+

548.30652

228.9

[M+K]+

569.23586

234.5

[M+H-H2O]+

513.26996

220.5

[M+HCOO]-

575.27090

231.0

[M+CH3COO]-

589.28655

235.1

[M+Na-2H]-

551.24737

238.5

[M]+

530.27215

226.3

[M]-

530.27325

226.3

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

Cinncassiol d2 glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe