PubChemLite - 15alpha-hydroxycimicidol-3-o-beta-xyloside (C42H70O13)

Structural Information

Molecular Formula

SMILES

CC(=CC1CC(C2CCC3(C2C(O1)CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)(C)OC7C(C(C(C(O7)CO)O)O)O)C

InChI

InChI=1S/C42H70O13/c1-20(2)15-21-17-42(8,55-37-35(50)33(48)31(46)25(19-44)53-37)22-9-13-41(7)29(22)23(51-21)16-27-39(5)12-11-28(38(3,4)26(39)10-14-40(27,41)6)54-36-34(49)32(47)30(45)24(18-43)52-36/h15,21-37,43-50H,9-14,16-19H2,1-8H3

InChIKey

HXXZFHABSSZFHB-UHFFFAOYSA-N

Compound name

2-[[1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]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]+	783.48888	257.4
[M+Na]+	805.47082	254.5
[M+NH4]+	800.51542	255.6
[M+K]+	821.44476	262.2
[M-H]-	781.47432	249.8
[M+Na-2H]-	803.45627	269.2
[M]+	782.48105	254.0
[M]-	782.48215	254.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.48888

257.4

[M+Na]+

805.47082

254.5

[M+NH4]+

800.51542

255.6

[M+K]+

821.44476

262.2

[M-H]-

781.47432

249.8

[M+Na-2H]-

803.45627

269.2

[M]+

782.48105

254.0

[M]-

782.48215

254.0

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

15alpha-hydroxycimicidol-3-o-beta-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe