CID 381319

Peroxisomicine a2

Structural Information

Molecular Formula
C30H26O8
SMILES
C[C@@]1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC(=C3O)C4=C5C[C@@](CC(=O)C5=C(C6=C4C=CC=C6O)O)(C)O)O)O
InChI
InChI=1S/C30H26O8/c1-29(37)9-14-8-13-6-7-16(26(34)22(13)27(35)21(14)19(32)11-29)23-15-4-3-5-18(31)24(15)28(36)25-17(23)10-30(2,38)12-20(25)33/h3-8,31,34-38H,9-12H2,1-2H3/t29-,30+/m0/s1
InChIKey
FBPZAGOTWAVQJH-XZWHSSHBSA-N
Compound name
(3S)-3,8,9-trihydroxy-3-methyl-7-[(2R)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

0
Patents

514.1628 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.17008 223.4
[M+Na]+ 537.15202 232.9
[M-H]- 513.15552 226.7
[M+NH4]+ 532.19662 233.6
[M+K]+ 553.12596 228.0
[M+H-H2O]+ 497.16006 213.2
[M+HCOO]- 559.16100 227.3
[M+CH3COO]- 573.17665 229.1
[M+Na-2H]- 535.13747 225.0
[M]+ 514.16225 223.9
[M]- 514.16335 223.9
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.