CID 136038702

72453-58-8

Structural Information

Molecular Formula
C40H32N2O4
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=C3C4=C(C(=C2)NC5=CC=CC=C5)C(=O)C6=CC=CC=C6C4=C(C(=N3)O)C(=O)C7=CC=CC=C7
InChI
InChI=1S/C40H32N2O4/c1-4-40(2,3)25-19-21-27(22-20-25)46-31-23-30(41-26-15-9-6-10-16-26)33-34-32(28-17-11-12-18-29(28)38(33)44)35(39(45)42-36(31)34)37(43)24-13-7-5-8-14-24/h5-23,41H,4H2,1-3H3,(H,42,45)
InChIKey
QUTLRBYOTJDTQY-UHFFFAOYSA-N
Compound name
10-anilino-16-benzoyl-15-hydroxy-12-[4-(2-methylbutan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

604.2362 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.24348 254.4
[M+Na]+ 627.22542 273.2
[M+NH4]+ 622.27002 261.4
[M+K]+ 643.19936 261.4
[M-H]- 603.22892 264.4
[M+Na-2H]- 625.21087 263.7
[M]+ 604.23565 260.4
[M]- 604.23675 260.4
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.