CID 1976787

13111-78-9

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₆

SMILES

C1=C2C(=CC3=C1C(=O)N(C3=O)CCCO)C(=O)N(C2=O)CCCO

InChI

InChI=1S/C16H16N2O6/c19-5-1-3-17-13(21)9-7-11-12(8-10(9)14(17)22)16(24)18(15(11)23)4-2-6-20/h7-8,19-20H,1-6H2

InChIKey

VBMAVLURMSVYGC-UHFFFAOYSA-N

Compound name

2,6-bis(3-hydroxypropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 332.10083 Da
Monoisotopic Mass: -0.8
XlogP (predicted)

Profile

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]+	333.108106	171.2
[M+Na]+	355.090048	185.1
[M-H]-	331.093554	174.1
[M+NH4]+	350.134653	187.8
[M+K]+	371.063988	179.9
[M+H-H2O]+	315.098090	165.5
[M+HCOO]-	377.099031	193.3
[M+CH3COO]-	391.114681	206.1
[M+Na-2H]-	353.075496	173.1
[M]+	332.10028142	181.4
[M]-	332.10137858	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe