CID 94504

Bursehernin

Structural Information

Molecular Formula
C21H22O6
SMILES
COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC
InChI
InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
InChIKey
IYBDDRJHJMFFBB-JKSUJKDBSA-N
Compound name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

28
Patents

370.14163 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 185.2
[M+Na]+ 393.13085 192.7
[M-H]- 369.13435 198.2
[M+NH4]+ 388.17545 198.0
[M+K]+ 409.10479 193.0
[M+H-H2O]+ 353.13889 179.6
[M+HCOO]- 415.13983 204.0
[M+CH3COO]- 429.15548 216.1
[M+Na-2H]- 391.11630 185.4
[M]+ 370.14108 192.0
[M]- 370.14218 192.0
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