CID 14663714

Isoyatein

Structural Information

Molecular Formula
C22H24O7
SMILES
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3
InChIKey
HHRGVAZECZEYPH-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

400.1522 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15948 192.4
[M+Na]+ 423.14142 200.0
[M-H]- 399.14492 205.6
[M+NH4]+ 418.18602 204.1
[M+K]+ 439.11536 200.9
[M+H-H2O]+ 383.14946 186.7
[M+HCOO]- 445.15040 210.9
[M+CH3COO]- 459.16605 222.5
[M+Na-2H]- 421.12687 191.8
[M]+ 400.15165 201.3
[M]- 400.15275 201.3
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

patents stripe