PubChemLite - 247089-62-9 (C54H84N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)SCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,55,58H,3-34,43-44H2,1-2H3

InChIKey

OECIMFUOKDGJQO-UHFFFAOYSA-N

Compound name

3-hydroxy-1,4-bis(4-octadecylsulfanylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-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]+	857.60468	309.5
[M+Na]+	879.58662	305.3
[M-H]-	855.59012	309.4
[M+NH4]+	874.63122	304.0
[M+K]+	895.56056	291.3
[M+H-H2O]+	839.59466	298.2
[M+HCOO]-	901.59560	308.9
[M+CH3COO]-	915.61125	302.8
[M+Na-2H]-	877.57207	292.7
[M]+	856.59685	324.1
[M]-	856.59795	324.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.60468

309.5

[M+Na]+

879.58662

305.3

[M-H]-

855.59012

309.4

[M+NH4]+

874.63122

304.0

[M+K]+

895.56056

291.3

[M+H-H2O]+

839.59466

298.2

[M+HCOO]-

901.59560

308.9

[M+CH3COO]-

915.61125

302.8

[M+Na-2H]-

877.57207

292.7

[M]+

856.59685

324.1

[M]-

856.59795

324.1

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

247089-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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