CID 6411646

Nsc641208

Structural Information

Molecular Formula
C49H58N6O7
SMILES
CC(C)CC1=C(C(=CC=C1)C(C)C)NC(=O)CCC(=O)N/N=C\2/C3=CC=CC=C3OC(/C2=N/NC(=O)CCC(=O)NC4=C(C=CC=C4C(C)C)C(C)C)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C49H58N6O7/c1-28(2)25-32-13-11-15-34(29(3)4)45(32)50-41(56)21-23-43(58)52-54-47-37-14-9-10-18-38(37)62-49(33-19-20-39-40(26-33)61-27-60-39)48(47)55-53-44(59)24-22-42(57)51-46-35(30(5)6)16-12-17-36(46)31(7)8/h9-20,26,28-31,49H,21-25,27H2,1-8H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)/b54-47-,55-48+
InChIKey
GOYJSRGDJJYCTP-YQPVVBDCSA-N
Compound name
N'-[(Z)-[(3E)-2-(1,3-benzodioxol-5-yl)-3-[[4-[2,6-di(propan-2-yl)anilino]-4-oxobutanoyl]hydrazinylidene]chromen-4-ylidene]amino]-N-[2-(2-methylpropyl)-6-propan-2-ylphenyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.4367 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.44398 303.3
[M+Na]+ 865.42592 307.1
[M-H]- 841.42942 308.5
[M+NH4]+ 860.47052 308.4
[M+K]+ 881.39986 305.4
[M+H-H2O]+ 825.43396 288.1
[M+HCOO]- 887.43490 308.4
[M+CH3COO]- 901.45055 310.4
[M+Na-2H]- 863.41137 337.2
[M]+ 842.43615 348.6
[M]- 842.43725 348.6
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.