PubChemLite - Myricanol 5-beta-sophoroside (C33H46O15)

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C33H46O15/c1-43-30-19-12-16(5-3-4-6-17(35)9-7-15-8-10-20(36)18(19)11-15)29(31(30)44-2)48-33-28(42)26(40)24(38)22(47-33)14-45-32-27(41)25(39)23(37)21(13-34)46-32/h8,10-12,17,21-28,32-42H,3-7,9,13-14H2,1-2H3

InChIKey

MWHPGFTUVBRCFT-UHFFFAOYSA-N

Compound name

2-[[6-[(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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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]+	683.29098	256.7
[M+Na]+	705.27292	257.5
[M+NH4]+	700.31752	256.6
[M+K]+	721.24686	262.0
[M-H]-	681.27642	250.4
[M+Na-2H]-	703.25837	272.3
[M]+	682.28315	254.9
[M]-	682.28425	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.29098

256.7

[M+Na]+

705.27292

257.5

[M+NH4]+

700.31752

256.6

[M+K]+

721.24686

262.0

[M-H]-

681.27642

250.4

[M+Na-2H]-

703.25837

272.3

[M]+

682.28315

254.9

[M]-

682.28425

254.9

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

Myricanol 5-beta-sophoroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe