PubChemLite - (+)-s-myricanol glucoside (C27H36O10)

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3

InChIKey

NPSYWDNXSMBWKP-UHFFFAOYSA-N

Compound name

2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	521.23811	221.6
[M+Na]+	543.22005	223.9
[M-H]-	519.22355	217.9
[M+NH4]+	538.26465	222.7
[M+K]+	559.19399	223.9
[M+H-H2O]+	503.22809	217.5
[M+HCOO]-	565.22903	222.2
[M+CH3COO]-	579.24468	235.1
[M+Na-2H]-	541.20550	218.8
[M]+	520.23028	219.7
[M]-	520.23138	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23811

221.6

[M+Na]+

543.22005

223.9

[M-H]-

519.22355

217.9

[M+NH4]+

538.26465

222.7

[M+K]+

559.19399

223.9

[M+H-H2O]+

503.22809

217.5

[M+HCOO]-

565.22903

222.2

[M+CH3COO]-

579.24468

235.1

[M+Na-2H]-

541.20550

218.8

[M]+

520.23028

219.7

[M]-

520.23138

219.7

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

(+)-s-myricanol glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe