CID 9555902

Nsc649810

Structural Information

Molecular Formula
C32H34ClN4O5
SMILES
C[N+](C)(C)CC(=O)N/N=C(/CC(=O)CC(C1=C(C2=CC=CC=C2OC1)O)C3=CC=CC=C3)\C(=O)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C32H33ClN4O5/c1-37(2,3)19-30(39)36-35-28(32(41)34-23-13-9-12-22(33)16-23)18-24(38)17-26(21-10-5-4-6-11-21)27-20-42-29-15-8-7-14-25(29)31(27)40/h4-16,26H,17-20H2,1-3H3,(H2-,34,36,39,40,41)/p+1
InChIKey
YRJZYPXPYLNZLK-UHFFFAOYSA-O
Compound name
[2-[(2Z)-2-[1-(3-chloroanilino)-6-(4-hydroxy-2H-chromen-3-yl)-1,4-dioxo-6-phenylhexan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.2218 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.22908 242.3
[M+Na]+ 612.21102 241.1
[M-H]- 588.21452 252.3
[M+NH4]+ 607.25562 243.4
[M+K]+ 628.18496 233.3
[M+H-H2O]+ 572.21906 233.8
[M+HCOO]- 634.22000 254.3
[M+CH3COO]- 648.23565 261.3
[M+Na-2H]- 610.19647 245.0
[M]+ 589.22125 244.4
[M]- 589.22235 244.4
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.