CID 487055

Chembl159546

Structural Information

Molecular Formula
C30H26O11
SMILES
C[C@@H]1[C@@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)O[C@@H]([C@H](C(=O)O6)C)C)O)O)O)O)C
InChI
InChI=1S/C30H26O11/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)27(36)25(19)26(9)35)22-14-6-20-29(41-30(38)10(2)12(4)40-20)28(37)24(14)18(34)8-16(22)32/h5-12,31-34,36-37H,1-4H3/t9-,10-,11+,12-/m1/s1
InChIKey
BRYDRWIWFWNPID-WISYIIOYSA-N
Compound name
(2R,3R)-6,7,9-trihydroxy-2,3-dimethyl-10-[(2S,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[h][1,5]benzodioxepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

562.1475 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.15478 242.0
[M+Na]+ 585.13672 250.8
[M-H]- 561.14022 250.1
[M+NH4]+ 580.18132 243.5
[M+K]+ 601.11066 258.1
[M+H-H2O]+ 545.14476 234.3
[M+HCOO]- 607.14570 244.2
[M+CH3COO]- 621.16135 247.4
[M+Na-2H]- 583.12217 244.5
[M]+ 562.14695 246.5
[M]- 562.14805 246.5
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