CID 482786

1,10-expoxy-11-beta-h-,13-dihydroparthenolide

Structural Information

Molecular Formula
C15H22O4
SMILES
C[C@H]1[C@@H]2CCC3([C@H](O3)CC[C@@]4([C@H]([C@H]2OC1=O)O4)C)C
InChI
InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11-,12-,14?,15+/m0/s1
InChIKey
NQJVZXLJUUTCFR-LMHIVEBUSA-N
Compound name
(1S,2S,4R,7R,12S,13S)-4,9,13-trimethyl-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.1518 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 160.7
[M+Na]+ 289.14102 169.2
[M-H]- 265.14452 166.6
[M+NH4]+ 284.18562 168.6
[M+K]+ 305.11496 174.0
[M+H-H2O]+ 249.14906 161.4
[M+HCOO]- 311.15000 168.5
[M+CH3COO]- 325.16565 170.0
[M+Na-2H]- 287.12647 164.7
[M]+ 266.15125 166.5
[M]- 266.15235 166.5
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.