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]+ 369.227156 186.9
[M+Na]+ 391.209098 193.7
[M-H]- 367.212604 182.2
[M+NH4]+ 386.253703 204.3
[M+K]+ 407.183038 189.3
[M+H-H2O]+ 351.217140 189.1
[M+HCOO]- 413.218081 190.9
[M+CH3COO]- 427.233731 206.5
[M+Na-2H]- 389.194546 184.6
[M]+ 368.21933142 179.7
[M]- 368.22042858 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.