PubChemLite - 11-alpha-o-beta-d-glucopyranosyl-16alpha-o-methylneoquassin (C29H44O11)

Structural Information

Molecular Formula

SMILES

CC1C=C(C(=O)C2(C1CC3C4(C2C(C(=C(C4CC(O3)OC)C)OC)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC

InChI

InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3

InChIKey

HVJMGXBLFUQCGE-UHFFFAOYSA-N

Compound name

4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-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]+	569.29568	233.9
[M+Na]+	591.27762	237.2
[M-H]-	567.28112	236.3
[M+NH4]+	586.32222	240.0
[M+K]+	607.25156	239.6
[M+H-H2O]+	551.28566	225.9
[M+HCOO]-	613.28660	230.0
[M+CH3COO]-	627.30225	258.9
[M+Na-2H]-	589.26307	231.1
[M]+	568.28785	237.9
[M]-	568.28895	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.29568

233.9

[M+Na]+

591.27762

237.2

[M-H]-

567.28112

236.3

[M+NH4]+

586.32222

240.0

[M+K]+

607.25156

239.6

[M+H-H2O]+

551.28566

225.9

[M+HCOO]-

613.28660

230.0

[M+CH3COO]-

627.30225

258.9

[M+Na-2H]-

589.26307

231.1

[M]+

568.28785

237.9

[M]-

568.28895

237.9

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

11-alpha-o-beta-d-glucopyranosyl-16alpha-o-methylneoquassin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe