CID 73816950

Lansioside b

Structural Information

Molecular Formula
C36H58O8
SMILES
CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)(C)CCC(=O)O)C(=C)C
InChI
InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39)
InChIKey
LESZSAQXPRFCAF-UHFFFAOYSA-N
Compound name
3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

618.41315 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42043 247.9
[M+Na]+ 641.40237 247.5
[M-H]- 617.40587 248.9
[M+NH4]+ 636.44697 252.3
[M+K]+ 657.37631 245.6
[M+H-H2O]+ 601.41041 242.5
[M+HCOO]- 663.41135 242.0
[M+CH3COO]- 677.42700 265.3
[M+Na-2H]- 639.38782 237.2
[M]+ 618.41260 243.1
[M]- 618.41370 243.1
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.