CID 6712966

Chaetochromin a

Structural Information

Molecular Formula
C30H26O10
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](C6=O)C)C)O)O)O)O)C
InChI
InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKey
RHNVLFNWDGWACV-DDHJBXDOSA-N
Compound name
(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-9-[(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

20
Patents

546.1526 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.15988 234.2
[M+Na]+ 569.14182 249.6
[M+NH4]+ 564.18642 238.2
[M+K]+ 585.11576 244.8
[M-H]- 545.14532 239.7
[M+Na-2H]- 567.12727 231.4
[M]+ 546.15205 238.0
[M]- 546.15315 238.0
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