PubChemLite - Cycloartobiloxanthone (C25H22O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C

InChI

InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3

InChIKey

OCZFLOUWXXGBPC-UHFFFAOYSA-N

Compound name

12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-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]+	435.14385	200.9
[M+Na]+	457.12579	213.3
[M-H]-	433.12929	207.9
[M+NH4]+	452.17039	216.1
[M+K]+	473.09973	211.5
[M+H-H2O]+	417.13383	193.0
[M+HCOO]-	479.13477	207.6
[M+CH3COO]-	493.15042	210.7
[M+Na-2H]-	455.11124	205.9
[M]+	434.13602	208.8
[M]-	434.13712	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14385

200.9

[M+Na]+

457.12579

213.3

[M-H]-

433.12929

207.9

[M+NH4]+

452.17039

216.1

[M+K]+

473.09973

211.5

[M+H-H2O]+

417.13383

193.0

[M+HCOO]-

479.13477

207.6

[M+CH3COO]-

493.15042

210.7

[M+Na-2H]-

455.11124

205.9

[M]+

434.13602

208.8

[M]-

434.13712

208.8

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

Cycloartobiloxanthone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe