CID 172429295

11'-o-desmethylfendlerol

Structural Information

Molecular Formula
C26H38O7
SMILES
CC1=C(C(=C2C(OC(=O)C2=C1OC)O)CO)OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C
InChI
InChI=1S/C26H38O7/c1-14-20(15(12-27)18-19(21(14)31-6)23(29)33-22(18)28)32-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)30/h16-17,22,27-28,30H,7-13H2,1-6H3/t16-,17+,22?,25-,26+/m0/s1
InChIKey
AYFNPEXRAKNWOJ-RNWXAJMESA-N
Compound name
5-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.26175 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.26903 207.6
[M+Na]+ 485.25097 214.8
[M-H]- 461.25447 212.3
[M+NH4]+ 480.29557 223.3
[M+K]+ 501.22491 212.1
[M+H-H2O]+ 445.25901 202.9
[M+HCOO]- 507.25995 214.6
[M+CH3COO]- 521.27560 233.4
[M+Na-2H]- 483.23642 206.4
[M]+ 462.26120 210.5
[M]- 462.26230 210.5
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.