Br-xanthone a (C23H24O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C

InChI

InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3

InChIKey

QFURCBFEIGTKCW-UHFFFAOYSA-N

Compound name

10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-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]+	397.16458	192.7
[M+Na]+	419.14652	204.5
[M-H]-	395.15002	200.2
[M+NH4]+	414.19112	207.2
[M+K]+	435.12046	203.4
[M+H-H2O]+	379.15456	183.2
[M+HCOO]-	441.15550	201.5
[M+CH3COO]-	455.17115	203.0
[M+Na-2H]-	417.13197	200.0
[M]+	396.15675	198.1
[M]-	396.15785	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16458

192.7

[M+Na]+

419.14652

204.5

[M-H]-

395.15002

200.2

[M+NH4]+

414.19112

207.2

[M+K]+

435.12046

203.4

[M+H-H2O]+

379.15456

183.2

[M+HCOO]-

441.15550

201.5

[M+CH3COO]-

455.17115

203.0

[M+Na-2H]-

417.13197

200.0

[M]+

396.15675

198.1

[M]-

396.15785

198.1

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

Br-xanthone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe