CID 382954

Nsc670859

Structural Information

Molecular Formula

SMILES

CCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)CCCCC)CCCCC)CCCCC)N2

InChI

InChI=1S/C40H54N4/c1-5-9-13-17-29-33-21-23-35(41-33)30(18-14-10-6-2)37-25-27-39(43-37)32(20-16-12-8-4)40-28-26-38(44-40)31(19-15-11-7-3)36-24-22-34(29)42-36/h21-28,41-42H,5-20H2,1-4H3

InChIKey

VUXOBUBUKWHDEL-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrapentyl-21,22-dihydroporphyrin

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 102
Patents: 590.4349 Da
Monoisotopic Mass: 13.6
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]+	591.44218	252.0
[M+Na]+	613.42412	258.1
[M-H]-	589.42762	248.8
[M+NH4]+	608.46872	260.4
[M+K]+	629.39806	249.5
[M+H-H2O]+	573.43216	247.8
[M+HCOO]-	635.43310	262.9
[M+CH3COO]-	649.44875	255.2
[M+Na-2H]-	611.40957	243.4
[M]+	590.43435	263.3
[M]-	590.43545	263.3

Literature stripe

Patent stripe