CID 6708539

Rot-2'-enonate

Structural Information

Molecular Formula
C23H24O6
SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C
InChI
InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1
InChIKey
GBVCHRDRVDOMQV-RTWAWAEBSA-N
Compound name
(6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

38
Patents

396.1573 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.164576 194.0
[M+Na]+ 419.146518 201.7
[M-H]- 395.150024 199.9
[M+NH4]+ 414.191123 205.2
[M+K]+ 435.120458 200.0
[M+H-H2O]+ 379.154560 185.5
[M+HCOO]- 441.155501 205.2
[M+CH3COO]- 455.171151 226.0
[M+Na-2H]- 417.131966 196.2
[M]+ 396.15675142 199.1
[M]- 396.15784858 199.1
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