CID 9549057

Diplotropin

Structural Information

Molecular Formula
C21H22O6
SMILES
CO[C@@H]1[C@H](OC2=C(C3=C(C=CO3)C(=C2[C@H]1OC)OC)OC)C4=CC=CC=C4
InChI
InChI=1S/C21H22O6/c1-22-16-13-10-11-26-17(13)21(25-4)19-14(16)18(23-2)20(24-3)15(27-19)12-8-6-5-7-9-12/h5-11,15,18,20H,1-4H3/t15-,18-,20-/m1/s1
InChIKey
DUBHYVXCUVFSJU-XFQXTVEOSA-N
Compound name
(5R,6S,7R)-4,5,6,9-tetramethoxy-7-phenyl-6,7-dihydro-5H-furo[3,2-g]chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

370.14163 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 185.3
[M+Na]+ 393.13085 195.3
[M-H]- 369.13435 196.2
[M+NH4]+ 388.17545 199.3
[M+K]+ 409.10479 195.0
[M+H-H2O]+ 353.13889 177.7
[M+HCOO]- 415.13983 205.1
[M+CH3COO]- 429.15548 218.8
[M+Na-2H]- 391.11630 189.2
[M]+ 370.14108 195.7
[M]- 370.14218 195.7
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

No patent data available for this compound.