CID 91820390

Dihydroartemisinic acid hydroperoxide

Structural Information

Molecular Formula
C15H24O4
SMILES
C[C@@H]1CC[C@H](C2=CC(CC[C@@H]12)(C)OO)[C@@H](C)C(=O)O
InChI
InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t9-,10-,11+,12+,15?/m1/s1
InChIKey
WCRHLQJCUOBAKM-QASSWSFNSA-N
Compound name
(2R)-2-[(1S,4R,4aS)-7-hydroperoxy-4,7-dimethyl-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

268.16745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.17473 162.6
[M+Na]+ 291.15667 171.2
[M+NH4]+ 286.20127 170.9
[M+K]+ 307.13061 165.2
[M-H]- 267.16017 162.6
[M+Na-2H]- 289.14212 164.9
[M]+ 268.16690 163.6
[M]- 268.16800 163.6
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.