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 162.7
[M+Na]+ 291.15667 167.2
[M-H]- 267.16017 163.5
[M+NH4]+ 286.20127 180.8
[M+K]+ 307.13061 165.2
[M+H-H2O]+ 251.16471 157.9
[M+HCOO]- 313.16565 175.1
[M+CH3COO]- 327.18130 195.7
[M+Na-2H]- 289.14212 163.0
[M]+ 268.16690 159.4
[M]- 268.16800 159.4
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.