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 186.9
[M+Na]+ 391.20910 193.7
[M-H]- 367.21260 182.2
[M+NH4]+ 386.25370 204.3
[M+K]+ 407.18304 189.3
[M+H-H2O]+ 351.21714 189.1
[M+HCOO]- 413.21808 190.9
[M+CH3COO]- 427.23373 206.5
[M+Na-2H]- 389.19455 184.6
[M]+ 368.21933 179.7
[M]- 368.22043 179.7
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.