PubChemLite - Artonin r (C31H30O10)

Structural Information

Molecular Formula

SMILES

CC(=C)C1=C2C(=C3C(=C1)C(=O)C4=C(O3)C(=C5C(=C4O)C=CC(O5)(C)C)/C=C/C(C)(C)OO)C(=O)CC2(C(=O)OC)O

InChI

InChI=1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+

InChIKey

DHSZUELPJXKISQ-PKNBQFBNSA-N

Compound name

methyl 21-[(E)-3-hydroperoxy-3-methylbut-1-enyl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-prop-1-en-2-yl-2,19-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,16,20-heptaene-7-carboxylate

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]+	563.19118	230.3
[M+Na]+	585.17312	239.7
[M-H]-	561.17662	235.6
[M+NH4]+	580.21772	239.8
[M+K]+	601.14706	239.5
[M+H-H2O]+	545.18116	224.4
[M+HCOO]-	607.18210	236.4
[M+CH3COO]-	621.19775	254.7
[M+Na-2H]-	583.15857	233.0
[M]+	562.18335	241.6
[M]-	562.18445	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.19118

230.3

[M+Na]+

585.17312

239.7

[M-H]-

561.17662

235.6

[M+NH4]+

580.21772

239.8

[M+K]+

601.14706

239.5

[M+H-H2O]+

545.18116

224.4

[M+HCOO]-

607.18210

236.4

[M+CH3COO]-

621.19775

254.7

[M+Na-2H]-

583.15857

233.0

[M]+

562.18335

241.6

[M]-

562.18445

241.6

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

Artonin r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe