CID 457986

1-[2-(1-{1-[(4,9-dimethoxy-8-oxo-8h-[1,3]dioxolo[4,5-g]chromen-6-yl)methyl]-2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}hydrazino)-2-oxoethyl]pyridinium chloride

Structural Information

Molecular Formula
C30H31N4O8
SMILES
CC1=CC(=C(C=C1)C)NC(=O)C(CC2=CC(=O)C3=C(O2)C(=C4C(=C3OC)OCO4)OC)N(C(=O)C[N+]5=CC=CC=C5)N
InChI
InChI=1S/C30H30N4O8/c1-17-8-9-18(2)20(12-17)32-30(37)21(34(31)23(36)15-33-10-6-5-7-11-33)13-19-14-22(35)24-25(38-3)28-29(41-16-40-28)27(39-4)26(24)42-19/h5-12,14,21H,13,15-16,31H2,1-4H3/p+1
InChIKey
SSGKTKQYOWBCNP-UHFFFAOYSA-O
Compound name
2-[amino-(2-pyridin-1-ium-1-ylacetyl)amino]-3-(4,9-dimethoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)-N-(2,5-dimethylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.2142 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.22148 244.7
[M+Na]+ 598.20342 247.6
[M-H]- 574.20692 257.7
[M+NH4]+ 593.24802 244.6
[M+K]+ 614.17736 244.5
[M+H-H2O]+ 558.21146 235.6
[M+HCOO]- 620.21240 259.6
[M+CH3COO]- 634.22805 261.1
[M+Na-2H]- 596.18887 245.8
[M]+ 575.21365 251.9
[M]- 575.21475 251.9
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.