CID 181796

Pregomisin

Structural Information

Molecular Formula
C22H30O6
SMILES
C[C@H](CC1=CC(=C(C(=C1)OC)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O
InChI
InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+
InChIKey
RLRKIWSBYUZHIJ-OKILXGFUSA-N
Compound name
5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

105
Patents

390.20422 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21150 193.7
[M+Na]+ 413.19344 199.9
[M-H]- 389.19694 198.0
[M+NH4]+ 408.23804 204.3
[M+K]+ 429.16738 198.1
[M+H-H2O]+ 373.20148 185.4
[M+HCOO]- 435.20242 211.3
[M+CH3COO]- 449.21807 222.6
[M+Na-2H]- 411.17889 190.2
[M]+ 390.20367 201.6
[M]- 390.20477 201.6
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