CID 131752054

6-o-acetylaustroinulin

Structural Information

Molecular Formula
C22H36O4
SMILES
C/C(=C/CC1C2(CCCC(C2C(C(C1(C)O)O)OC(=O)C)(C)C)C)/C=C
InChI
InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-
InChIKey
COFSRJDBTTZNBZ-UVTDQMKNSA-N
Compound name
[2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

364.26135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.26863 188.5
[M+Na]+ 387.25057 195.6
[M+NH4]+ 382.29517 197.8
[M+K]+ 403.22451 185.4
[M-H]- 363.25407 187.5
[M+Na-2H]- 385.23602 191.1
[M]+ 364.26080 189.3
[M]- 364.26190 189.3
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

patents stripe