CID 131752055

7-o-acetylaustroinulin

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 184.9
[M+Na]+ 387.25057 190.2
[M-H]- 363.25407 185.5
[M+NH4]+ 382.29517 203.8
[M+K]+ 403.22451 186.6
[M+H-H2O]+ 347.25861 182.1
[M+HCOO]- 409.25955 193.8
[M+CH3COO]- 423.27520 216.2
[M+Na-2H]- 385.23602 183.0
[M]+ 364.26080 183.1
[M]- 364.26190 183.1
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.