PubChemLite - 9-(1-hydroperoxy-isopropyl)-6,12-dihydroxy-3,3-dimethyl-8h,9h-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one (C25H24O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)OO)O)C

InChI

InChI=1S/C25H24O8/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/h5-9,11,19,26-27,29H,10H2,1-4H3

InChIKey

FTIZDJNLUATQGK-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-1(14),3(12),4(9),5,10,18(23),19,21-octaen-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]+	453.15441	205.6
[M+Na]+	475.13635	214.7
[M-H]-	451.13985	213.3
[M+NH4]+	470.18095	214.7
[M+K]+	491.11029	219.2
[M+H-H2O]+	435.14439	199.6
[M+HCOO]-	497.14533	212.9
[M+CH3COO]-	511.16098	214.3
[M+Na-2H]-	473.12180	213.0
[M]+	452.14658	210.3
[M]-	452.14768	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.15441

205.6

[M+Na]+

475.13635

214.7

[M-H]-

451.13985

213.3

[M+NH4]+

470.18095

214.7

[M+K]+

491.11029

219.2

[M+H-H2O]+

435.14439

199.6

[M+HCOO]-

497.14533

212.9

[M+CH3COO]-

511.16098

214.3

[M+Na-2H]-

473.12180

213.0

[M]+

452.14658

210.3

[M]-

452.14768

210.3

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

9-(1-hydroperoxy-isopropyl)-6,12-dihydroxy-3,3-dimethyl-8h,9h-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe