CID 136144084

Dtxsid4070825

Structural Information

Molecular Formula
C40H32N2O5
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)OC7=CC=CC=C7
InChI
InChI=1S/C40H32N2O5/c1-4-40(2,3)24-19-21-27(22-20-24)46-31-23-30(41-25-13-7-5-8-14-25)33-34-32(28-17-11-12-18-29(28)37(33)43)35(38(44)42-36(31)34)39(45)47-26-15-9-6-10-16-26/h5-23,41H,4H2,1-3H3,(H,42,44)
InChIKey
NPBRRWQCKVFFBU-UHFFFAOYSA-N
Compound name
phenyl 10-anilino-15-hydroxy-12-[4-(2-methylbutan-2-yl)phenoxy]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.23114 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23842 255.2
[M+Na]+ 643.22036 258.4
[M-H]- 619.22386 265.2
[M+NH4]+ 638.26496 255.4
[M+K]+ 659.19430 252.7
[M+H-H2O]+ 603.22840 238.9
[M+HCOO]- 665.22934 264.9
[M+CH3COO]- 679.24499 258.2
[M+Na-2H]- 641.20581 257.2
[M]+ 620.23059 257.5
[M]- 620.23169 257.5
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.