CID 42607510

Lmpk12070001

Structural Information

Molecular Formula
C21H24O8
SMILES
CC(C)([C@H](CC1=C(C=CC2=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)O)O)OC)O)O
InChI
InChI=1S/C21H24O8/c1-19(2,24)17(23)9-12-15(27-3)7-6-14-18(12)29-21(26)13-5-4-11(22)8-16(13)28-10-20(14,21)25/h4-8,17,22-26H,9-10H2,1-3H3/t17-,20+,21-/m0/s1
InChIKey
VYSUFMKSPDVDIS-WMQCIHAUSA-N
Compound name
(6aS,11aS)-10-[(2S)-2,3-dihydroxy-3-methylbutyl]-9-methoxy-6H-[1]benzofuro[3,2-c]chromene-3,6a,11a-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.14713 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15441 192.3
[M+Na]+ 427.13635 199.7
[M-H]- 403.13985 193.7
[M+NH4]+ 422.18095 206.1
[M+K]+ 443.11029 199.0
[M+H-H2O]+ 387.14439 188.3
[M+HCOO]- 449.14533 198.7
[M+CH3COO]- 463.16098 215.0
[M+Na-2H]- 425.12180 198.9
[M]+ 404.14658 196.7
[M]- 404.14768 196.7
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.