PubChemLite - Aaptopurpurin (C41H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C)C)C)/C)/C

InChI

InChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+

InChIKey

RHCKURBVJKJSII-CVFYESQASA-N

Compound name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene

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]+	563.42478	241.5
[M+Na]+	585.40672	243.2
[M-H]-	561.41022	245.2
[M+NH4]+	580.45132	248.8
[M+K]+	601.38066	231.8
[M+H-H2O]+	545.41476	233.6
[M+HCOO]-	607.41570	252.0
[M+CH3COO]-	621.43135	261.9
[M+Na-2H]-	583.39217	227.2
[M]+	562.41695	242.1
[M]-	562.41805	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.42478

241.5

[M+Na]+

585.40672

243.2

[M-H]-

561.41022

245.2

[M+NH4]+

580.45132

248.8

[M+K]+

601.38066

231.8

[M+H-H2O]+

545.41476

233.6

[M+HCOO]-

607.41570

252.0

[M+CH3COO]-

621.43135

261.9

[M+Na-2H]-

583.39217

227.2

[M]+

562.41695

242.1

[M]-

562.41805

242.1

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

Aaptopurpurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe