CID 16683904

Ga-mpix

Structural Information

Molecular Formula
C34H36GaN4O4
SMILES
CCC1=C(C2=CC3=C(C(=C4N3[Ga]N5C(=CC1=N2)C(=C(C5=CC6=NC(=C4)C(=C6C)CCC(=O)O)CC)C)CCC(=O)O)C)C
InChI
InChI=1S/C34H38N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
InChIKey
KCPNJSJRHBJEJU-UHFFFAOYSA-L
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

633.1992 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.20648 244.9
[M+Na]+ 656.18842 252.5
[M-H]- 632.19192 241.2
[M+NH4]+ 651.23302 251.7
[M+K]+ 672.16236 249.6
[M+H-H2O]+ 616.19646 246.2
[M+HCOO]- 678.19740 252.9
[M+CH3COO]- 692.21305 248.7
[M+Na-2H]- 654.17387 234.7
[M]+ 633.19865 257.5
[M]- 633.19975 257.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe