CID 16683906

Ga-ce6

Structural Information

Molecular Formula
C34H34GaN4O4
SMILES
CCC1=C(C2=CC3=NC(=CC4=C(C(=C5N4[Ga]N2C1=CC6=NC(=C5)C(=C6C)CCC(=O)O)CCC(=O)O)C)C(=C3C=C)C)C
InChI
InChI=1S/C34H36N4O4.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;/h7,13-16H,1,8-12H2,2-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
InChIKey
VAIKLNGIDBODLI-UHFFFAOYSA-L
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.1836 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.19088 244.1
[M+Na]+ 654.17282 252.1
[M-H]- 630.17632 240.5
[M+NH4]+ 649.21742 250.9
[M+K]+ 670.14676 248.6
[M+H-H2O]+ 614.18086 245.5
[M+HCOO]- 676.18180 252.4
[M+CH3COO]- 690.19745 248.0
[M+Na-2H]- 652.15827 234.0
[M]+ 631.18305 256.2
[M]- 631.18415 256.2
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

No patent data available for this compound.