CID 168007553

Cyathadiol

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(C)C1=C2[C@H]3CCC(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)CO
InChI
InChI=1S/C20H32O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h11,13,16-17,21-22H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1
InChIKey
ARKJITGRSNWNOF-PIKOESSRSA-N
Compound name
(3aR,5aR,6S,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 174.7
[M+Na]+ 327.22945 179.3
[M-H]- 303.23295 178.0
[M+NH4]+ 322.27405 195.4
[M+K]+ 343.20339 176.6
[M+H-H2O]+ 287.23749 171.0
[M+HCOO]- 349.23843 186.1
[M+CH3COO]- 363.25408 205.0
[M+Na-2H]- 325.21490 174.1
[M]+ 304.23968 168.7
[M]- 304.24078 168.7
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.