CID 16683905

Ga-oep

Structural Information

Molecular Formula

SMILES

CCCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C5=CC6=NC(=CC(=C1CC)N2[Ga]N54)C(=C6CC)CC)CC)CC)CC)CC

InChI

InChI=1S/C37H46N4.Ga/c1-9-17-29-28(16-8)36-20-34-25(13-5)24(12-4)32(39-34)18-30-22(10-2)23(11-3)31(38-30)19-33-26(14-6)27(15-7)35(40-33)21-37(29)41-36;/h18-21H,9-17H2,1-8H3;/q-2;+2

InChIKey

WLUVSMHRWHEMTR-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 615.2978 Da
Monoisotopic Mass: None
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]+	616.30508	248.5
[M+Na]+	638.28702	257.8
[M-H]-	614.29052	245.9
[M+NH4]+	633.33162	258.0
[M+K]+	654.26096	251.7
[M+H-H2O]+	598.29506	247.0
[M+HCOO]-	660.29600	259.5
[M+CH3COO]-	674.31165	253.0
[M+Na-2H]-	636.27247	237.1
[M]+	615.29725	262.0
[M]-	615.29835	262.0

Literature stripe

Patent stripe