PubChemLite - Artonol c (C30H28O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(C3=C1C(=C4C(=C3O)C=CC(O4)(C)C)O)OC5=C(C2=O)C(=CC6=C5C=CC(O6)(C)C)O

InChI

InChI=1S/C30H28O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31-32,34H,1,11H2,2-6H3

InChIKey

JVLAUHJNDLMVDW-UHFFFAOYSA-N

Compound name

3,10,17-trihydroxy-7,7,21,21-tetramethyl-12-prop-1-en-2-yl-8,20,26-trioxahexacyclo[12.12.0.02,11.04,9.016,25.019,24]hexacosa-1(14),2(11),3,5,9,16(25),17,19(24),22-nonaen-15-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]+	501.19078	222.9
[M+Na]+	523.17272	233.8
[M-H]-	499.17622	229.5
[M+NH4]+	518.21732	232.9
[M+K]+	539.14666	232.4
[M+H-H2O]+	483.18076	211.6
[M+HCOO]-	545.18170	225.8
[M+CH3COO]-	559.19735	230.1
[M+Na-2H]-	521.15817	225.7
[M]+	500.18295	228.5
[M]-	500.18405	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19078

222.9

[M+Na]+

523.17272

233.8

[M-H]-

499.17622

229.5

[M+NH4]+

518.21732

232.9

[M+K]+

539.14666

232.4

[M+H-H2O]+

483.18076

211.6

[M+HCOO]-

545.18170

225.8

[M+CH3COO]-

559.19735

230.1

[M+Na-2H]-

521.15817

225.7

[M]+

500.18295

228.5

[M]-

500.18405

228.5

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

Artonol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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