CID 10404245

Macelignan

Structural Information

Molecular Formula
C20H24O4
SMILES
C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1
InChIKey
QDDILOVMGWUNGD-UONOGXRCSA-N
Compound name
4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

428
Patents

328.16745 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 180.3
[M+Na]+ 351.15667 186.2
[M-H]- 327.16017 187.7
[M+NH4]+ 346.20127 193.8
[M+K]+ 367.13061 185.1
[M+H-H2O]+ 311.16471 173.5
[M+HCOO]- 373.16565 197.2
[M+CH3COO]- 387.18130 209.0
[M+Na-2H]- 349.14212 181.2
[M]+ 328.16690 184.7
[M]- 328.16800 184.7
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