CID 136038702

Ec 412-480-2

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 252.8
[M+Na]+ 627.22542 256.4
[M-H]- 603.22892 262.7
[M+NH4]+ 622.27002 253.7
[M+K]+ 643.19936 249.5
[M+H-H2O]+ 587.23346 236.7
[M+HCOO]- 649.23440 262.5
[M+CH3COO]- 663.25005 256.0
[M+Na-2H]- 625.21087 254.4
[M]+ 604.23565 253.9
[M]- 604.23675 253.9
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.