CID 442835

Yatein

Structural Information

Molecular Formula
C22H24O7
SMILES
COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKey
GMLDZDDTZKXJLU-JKSUJKDBSA-N
Compound name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

71
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 191.3
[M+Na]+ 423.14142 203.6
[M+NH4]+ 418.18602 197.6
[M+K]+ 439.11536 202.4
[M-H]- 399.14492 199.3
[M+Na-2H]- 421.12687 193.9
[M]+ 400.15165 195.3
[M]- 400.15275 195.3
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