CID 14769397

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

Structural Information

Molecular Formula
C42H70O13
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

compound 2d structure
2
Annotation Hits

0
References

6
Patents

782.4816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.48888 266.0
[M+Na]+ 805.47082 261.7
[M-H]- 781.47432 258.2
[M+NH4]+ 800.51542 262.7
[M+K]+ 821.44476 249.9
[M+H-H2O]+ 765.47886 255.1
[M+HCOO]- 827.47980 264.2
[M+CH3COO]- 841.49545 267.5
[M+Na-2H]- 803.45627 283.6
[M]+ 782.48105 264.8
[M]- 782.48215 264.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.