CID 171174

Grayanol b

Structural Information

Molecular Formula
C20H32O6
SMILES
C[C@]1(CC23C[C@H](C(=O)C([C@H](C[C@@H](C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)(C)C)O)O
InChI
InChI=1S/C20H32O6/c1-10-11-5-6-12-16(24)20(11,9-19(12,4)26)8-14(22)17(25)18(2,3)15(23)7-13(10)21/h11-16,21-24,26H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,16+,19+,20?/m0/s1
InChIKey
GYJWAHUFJQYZSI-SQULGAMYSA-N
Compound name
(3R,6S,8S,10S,13R,14R,16R)-3,6,8,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidenetricyclo[11.2.1.01,10]hexadecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 181.6
[M+Na]+ 391.20910 186.5
[M+NH4]+ 386.25370 189.6
[M+K]+ 407.18304 180.1
[M-H]- 367.21260 178.7
[M+Na-2H]- 389.19455 180.9
[M]+ 368.21933 181.1
[M]- 368.22043 181.1
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.