CID 135959496

Mes-4

Structural Information

Molecular Formula
C27H27N6O3
SMILES
C1=C[N+](=CC=C1/C=N/O)CC2=CC(=CC(=C2)C[N+]3=CC=C(C=C3)/C=N/O)C[N+]4=CC=C(C=C4)/C=N/O
InChI
InChI=1S/C27H24N6O3/c34-28-16-22-1-7-31(8-2-22)19-25-13-26(20-32-9-3-23(4-10-32)17-29-35)15-27(14-25)21-33-11-5-24(6-12-33)18-30-36/h1-18H,19-21H2/p+3
InChIKey
WGUQWPQOAUEUEZ-UHFFFAOYSA-Q
Compound name
(NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.21448 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.22176 225.3
[M+Na]+ 506.20370 228.4
[M-H]- 482.20720 233.7
[M+NH4]+ 501.24830 225.5
[M+K]+ 522.17764 204.4
[M+H-H2O]+ 466.21174 217.8
[M+HCOO]- 528.21268 244.4
[M+CH3COO]- 542.22833 223.2
[M+Na-2H]- 504.18915 236.5
[M]+ 483.21393 222.2
[M]- 483.21503 222.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.