PubChemLite - Artoindonesianin a (C35H38O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)/C)C

InChI

InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/b18-11+

InChIKey

QBDLPAZRIQKEQK-WOJGMQOQSA-N

Compound name

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-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]+	571.26908	243.8
[M+Na]+	593.25102	251.9
[M-H]-	569.25452	248.7
[M+NH4]+	588.29562	253.0
[M+K]+	609.22496	249.1
[M+H-H2O]+	553.25906	235.4
[M+HCOO]-	615.26000	244.8
[M+CH3COO]-	629.27565	249.0
[M+Na-2H]-	591.23647	241.0
[M]+	570.26125	251.8
[M]-	570.26235	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.26908

243.8

[M+Na]+

593.25102

251.9

[M-H]-

569.25452

248.7

[M+NH4]+

588.29562

253.0

[M+K]+

609.22496

249.1

[M+H-H2O]+

553.25906

235.4

[M+HCOO]-

615.26000

244.8

[M+CH3COO]-

629.27565

249.0

[M+Na-2H]-

591.23647

241.0

[M]+

570.26125

251.8

[M]-

570.26235

251.8

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

Artoindonesianin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe