PubChemLite - 4,8-bis(n-amyl-p-toluidino)anthrarufin (C38H42N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCN(C1=CC=C(C=C1)C)C2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)N(CCCCC)C5=CC=C(C=C5)C

InChI

InChI=1S/C38H42N2O4/c1-5-7-9-23-39(27-15-11-25(3)12-16-27)29-19-21-31(41)35-33(29)37(43)36-32(42)22-20-30(34(36)38(35)44)40(24-10-8-6-2)28-17-13-26(4)14-18-28/h11-22,41-42H,5-10,23-24H2,1-4H3

InChIKey

RJIRFIPSVYNLRV-UHFFFAOYSA-N

Compound name

1,5-dihydroxy-4,8-bis(4-methyl-N-pentylanilino)anthracene-9,10-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]+	591.32173	253.1
[M+Na]+	613.30367	256.2
[M-H]-	589.30717	262.7
[M+NH4]+	608.34827	256.8
[M+K]+	629.27761	250.6
[M+H-H2O]+	573.31171	239.6
[M+HCOO]-	635.31265	268.0
[M+CH3COO]-	649.32830	273.9
[M+Na-2H]-	611.28912	248.4
[M]+	590.31390	257.7
[M]-	590.31500	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.32173

253.1

[M+Na]+

613.30367

256.2

[M-H]-

589.30717

262.7

[M+NH4]+

608.34827

256.8

[M+K]+

629.27761

250.6

[M+H-H2O]+

573.31171

239.6

[M+HCOO]-

635.31265

268.0

[M+CH3COO]-

649.32830

273.9

[M+Na-2H]-

611.28912

248.4

[M]+

590.31390

257.7

[M]-

590.31500

257.7

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

4,8-bis(n-amyl-p-toluidino)anthrarufin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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