PubChemLite - Artobiloxanthoe (C25H22O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(C3=C1C(=C(C=C3O)O)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O

InChI

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

InChIKey

ZIYAGIMFLYOZDS-UHFFFAOYSA-N

Compound name

11,18,19,21-tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-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]+	435.14385	203.2
[M+Na]+	457.12579	213.8
[M-H]-	433.12929	207.6
[M+NH4]+	452.17039	214.0
[M+K]+	473.09973	211.2
[M+H-H2O]+	417.13383	194.7
[M+HCOO]-	479.13477	209.7
[M+CH3COO]-	493.15042	211.6
[M+Na-2H]-	455.11124	206.2
[M]+	434.13602	207.3
[M]-	434.13712	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14385

203.2

[M+Na]+

457.12579

213.8

[M-H]-

433.12929

207.6

[M+NH4]+

452.17039

214.0

[M+K]+

473.09973

211.2

[M+H-H2O]+

417.13383

194.7

[M+HCOO]-

479.13477

209.7

[M+CH3COO]-

493.15042

211.6

[M+Na-2H]-

455.11124

206.2

[M]+

434.13602

207.3

[M]-

434.13712

207.3

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

Artobiloxanthoe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe