PubChemLite - Peroxisomicine a2 (C30H26O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	515.17008	221.9
[M+Na]+	537.15202	236.7
[M+NH4]+	532.19662	230.2
[M+K]+	553.12596	226.3
[M-H]-	513.15552	225.3
[M+Na-2H]-	535.13747	225.4
[M]+	514.16225	225.3
[M]-	514.16335	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17008

221.9

[M+Na]+

537.15202

236.7

[M+NH4]+

532.19662

230.2

[M+K]+

553.12596

226.3

[M-H]-

513.15552

225.3

[M+Na-2H]-

535.13747

225.4

[M]+

514.16225

225.3

[M]-

514.16335

225.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Peroxisomicine a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe