CID 131751744

2-(hydroxymethyl)-6-[[8-[(e)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C36H58O8
SMILES
CC(C/C=C/C(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C
InChI
InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+
InChIKey
KJEYALWPYVKAPR-RIYZIHGNSA-N
Compound name
2-(hydroxymethyl)-6-[[8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

618.41315 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42043 244.8
[M+Na]+ 641.40237 245.6
[M-H]- 617.40587 246.6
[M+NH4]+ 636.44697 257.2
[M+K]+ 657.37631 243.4
[M+H-H2O]+ 601.41041 241.9
[M+HCOO]- 663.41135 235.8
[M+CH3COO]- 677.42700 258.5
[M+Na-2H]- 639.38782 241.5
[M]+ 618.41260 242.2
[M]- 618.41370 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.