CID 21125446

Aspterrate

Structural Information

Molecular Formula
C15H22O4
SMILES
CC(=C1CC[C@@]23[C@H]1CC[C@@]([C@@H](C2)OC3)(C(=O)O)O)C
InChI
InChI=1S/C15H22O4/c1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14/h11-12,18H,3-8H2,1-2H3,(H,16,17)/t11-,12+,14+,15+/m0/s1
InChIKey
IOYVXXQKVQKQIG-CTHBEMJXSA-N
Compound name
(1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.1518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 162.9
[M+Na]+ 289.14102 166.8
[M-H]- 265.14452 166.1
[M+NH4]+ 284.18562 184.6
[M+K]+ 305.11496 165.6
[M+H-H2O]+ 249.14906 160.4
[M+HCOO]- 311.15000 174.0
[M+CH3COO]- 325.16565 193.3
[M+Na-2H]- 287.12647 163.2
[M]+ 266.15125 157.0
[M]- 266.15235 157.0
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.