CID 13939341

Hemiariensin

Structural Information

Molecular Formula
C22H24O7
SMILES
CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)CO
InChI
InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3
InChIKey
ZSECDNBADLTTJC-UHFFFAOYSA-N
Compound name
[2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

400.1522 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15948 195.3
[M+Na]+ 423.14142 199.1
[M-H]- 399.14492 204.2
[M+NH4]+ 418.18602 204.9
[M+K]+ 439.11536 201.2
[M+H-H2O]+ 383.14946 190.4
[M+HCOO]- 445.15040 208.0
[M+CH3COO]- 459.16605 219.3
[M+Na-2H]- 421.12687 195.1
[M]+ 400.15165 202.0
[M]- 400.15275 202.0
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