PubChemLite - Eudraflavone b hydroperoxide (C25H26O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)OO)O)C

InChI

InChI=1S/C25H26O8/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)33-29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,15,19,22,26-27,29H,10H2,1-4H3

InChIKey

CZLKCTHISDEHNV-UHFFFAOYSA-N

Compound name

16-(2-hydroperoxypropan-2-yl)-11,20-dihydroxy-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-3(12),4(9),5,10,18(23),19,21-heptaen-13-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]+	455.17006	205.0
[M+Na]+	477.15200	212.3
[M-H]-	453.15550	211.7
[M+NH4]+	472.19660	213.8
[M+K]+	493.12594	216.6
[M+H-H2O]+	437.16004	199.2
[M+HCOO]-	499.16098	209.6
[M+CH3COO]-	513.17663	212.8
[M+Na-2H]-	475.13745	211.0
[M]+	454.16223	207.1
[M]-	454.16333	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17006

205.0

[M+Na]+

477.15200

212.3

[M-H]-

453.15550

211.7

[M+NH4]+

472.19660

213.8

[M+K]+

493.12594

216.6

[M+H-H2O]+

437.16004

199.2

[M+HCOO]-

499.16098

209.6

[M+CH3COO]-

513.17663

212.8

[M+Na-2H]-

475.13745

211.0

[M]+

454.16223

207.1

[M]-

454.16333

207.1

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

Eudraflavone b hydroperoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe