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]+ 267.159076 162.9
[M+Na]+ 289.141018 166.8
[M-H]- 265.144524 166.1
[M+NH4]+ 284.185623 184.6
[M+K]+ 305.114958 165.6
[M+H-H2O]+ 249.149060 160.4
[M+HCOO]- 311.150001 174.0
[M+CH3COO]- 325.165651 193.3
[M+Na-2H]- 287.126466 163.2
[M]+ 266.15125142 157.0
[M]- 266.15234858 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

literature stripe

Patent stripe

patents stripe