CID 42607511

Lmpk12070002

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@]2(OC4=C3C=CC(=C4)O)O)O)C
InChI
InChI=1S/C21H22O6/c1-12(2)4-5-13-8-16-18(10-17(13)25-3)26-11-20(23)15-7-6-14(22)9-19(15)27-21(16,20)24/h4,6-10,22-24H,5,11H2,1-3H3/t20-,21+/m1/s1
InChIKey
ISOLZQOIKIVKTK-RTWAWAEBSA-N
Compound name
(6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-6a,9,11a-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

370.14163 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 185.8
[M+Na]+ 393.13085 194.9
[M-H]- 369.13435 189.9
[M+NH4]+ 388.17545 202.6
[M+K]+ 409.10479 192.3
[M+H-H2O]+ 353.13889 180.4
[M+HCOO]- 415.13983 196.9
[M+CH3COO]- 429.15548 195.8
[M+Na-2H]- 391.11630 190.6
[M]+ 370.14108 190.1
[M]- 370.14218 190.1
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

patents stripe