CID 162233

Einecs 253-280-3

Structural Information

Molecular Formula
C26H41N5O2
SMILES
CCN(CC(C[N+](C)(C)C)O)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)C(=O)C[N+](C)(C)C)C
InChI
InChI=1S/C26H41N5O2/c1-9-29(17-24(32)18-30(3,4)5)23-14-15-25(20(2)16-23)28-27-22-12-10-21(11-13-22)26(33)19-31(6,7)8/h10-16,24,32H,9,17-19H2,1-8H3/q+2
InChIKey
QQEBPWRZAGVHIR-UHFFFAOYSA-N
Compound name
[2-[4-[[4-[ethyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]-2-methylphenyl]diazenyl]phenyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

455.32602 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.33330 209.3
[M+Na]+ 478.31524 210.2
[M-H]- 454.31874 220.2
[M+NH4]+ 473.35984 218.7
[M+K]+ 494.28918 198.9
[M+H-H2O]+ 438.32328 204.2
[M+HCOO]- 500.32422 233.4
[M+CH3COO]- 514.33987 246.1
[M+Na-2H]- 476.30069 216.9
[M]+ 455.32547 212.1
[M]- 455.32657 212.1
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.