CID 6412883

Nsc641210

Structural Information

Molecular Formula
C38H30F6N6O7
SMILES
C1OC2=C(O1)C=C(C=C2)C3/C(=N/NC(=O)CCC(=O)NC4=CC=CC=C4C(F)(F)F)/C(=N/NC(=O)CCC(=O)NC5=CC=CC=C5C(F)(F)F)/C6=CC=CC=C6O3
InChI
InChI=1S/C38H30F6N6O7/c39-37(40,41)23-8-2-4-10-25(23)45-30(51)15-17-32(53)47-49-34-22-7-1-6-12-27(22)57-36(21-13-14-28-29(19-21)56-20-55-28)35(34)50-48-33(54)18-16-31(52)46-26-11-5-3-9-24(26)38(42,43)44/h1-14,19,36H,15-18,20H2,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/b49-34+,50-35+
InChIKey
BAZWYQPBNWINRE-JHKUMVJASA-N
Compound name
N'-[(E)-[(4E)-2-(1,3-benzodioxol-5-yl)-4-[[4-oxo-4-[2-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]chromen-3-ylidene]amino]-N-[2-(trifluoromethyl)phenyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.208 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.21528 289.2
[M+Na]+ 819.19722 293.7
[M-H]- 795.20072 291.6
[M+NH4]+ 814.24182 293.3
[M+K]+ 835.17116 292.7
[M+H-H2O]+ 779.20526 274.0
[M+HCOO]- 841.20620 293.7
[M+CH3COO]- 855.22185 308.7
[M+Na-2H]- 817.18267 317.2
[M]+ 796.20745 324.2
[M]- 796.20855 324.2
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.