PubChemLite - Purpurone (C40H27NO11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCN2C3=C(C(=O)C4=CC(=C(C=C4C3=C5C2=C(C(=O)C6=CC(=C(C=C65)O)O)C7=CC(=C(C=C7)O)O)O)O)C8=CC(=C(C=C8)O)O)O

InChI

InChI=1S/C40H27NO11/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(51)23-15-31(49)29(47)13-21(23)35(37)36-22-14-30(48)32(50)16-24(22)40(52)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-50H,9-10H2

InChIKey

USHRRYVVGLGHAL-UHFFFAOYSA-N

Compound name

10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaene-9,15-dione

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]+	698.16568	248.3
[M+Na]+	720.14762	260.9
[M-H]-	696.15112	249.0
[M+NH4]+	715.19222	253.6
[M+K]+	736.12156	251.7
[M+H-H2O]+	680.15566	234.3
[M+HCOO]-	742.15660	255.1
[M+CH3COO]-	756.17225	258.6
[M+Na-2H]-	718.13307	262.7
[M]+	697.15785	275.6
[M]-	697.15895	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.16568

248.3

[M+Na]+

720.14762

260.9

[M-H]-

696.15112

249.0

[M+NH4]+

715.19222

253.6

[M+K]+

736.12156

251.7

[M+H-H2O]+

680.15566

234.3

[M+HCOO]-

742.15660

255.1

[M+CH3COO]-

756.17225

258.6

[M+Na-2H]-

718.13307

262.7

[M]+

697.15785

275.6

[M]-

697.15895

275.6

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

Purpurone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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