CID 435162

Nsc364550

Structural Information

Molecular Formula
C21H30O7
SMILES
CC1C(OC2(C1(CC(C(C2)O)O)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H30O7/c1-6-7-20-10-14(22)15(23)11-21(20,24)28-18(12(20)2)13-8-16(25-3)19(27-5)17(9-13)26-4/h6,8-9,12,14-15,18,22-24H,1,7,10-11H2,2-5H3
InChIKey
QXBAKOKXAWUORY-UHFFFAOYSA-N
Compound name
3-methyl-3a-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5,6,7-hexahydro-1-benzofuran-5,6,7a-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.19916 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.20644 189.7
[M+Na]+ 417.18838 196.9
[M-H]- 393.19188 194.1
[M+NH4]+ 412.23298 205.1
[M+K]+ 433.16232 194.8
[M+H-H2O]+ 377.19642 185.1
[M+HCOO]- 439.19736 202.1
[M+CH3COO]- 453.21301 217.3
[M+Na-2H]- 415.17383 189.7
[M]+ 394.19861 193.6
[M]- 394.19971 193.6
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

No patent data available for this compound.