CID 170901072

1478435-12-9

Structural Information

Molecular Formula
C40H32N2O7S
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(=O)N3)C(=O)C7=CC(=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C40H32N2O7S/c1-4-40(2,3)24-17-19-26(20-18-24)49-31-22-30(41-25-12-6-5-7-13-25)33-34-32(28-15-8-9-16-29(28)38(33)44)35(39(45)42-36(31)34)37(43)23-11-10-14-27(21-23)50(46,47)48/h5-22,41H,4H2,1-3H3,(H,42,45)(H,46,47,48)
InChIKey
ZUPIMCNPZUJKEU-UHFFFAOYSA-N
Compound name
3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

684.193 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.20028 261.3
[M+Na]+ 707.18222 264.3
[M-H]- 683.18572 269.7
[M+NH4]+ 702.22682 258.7
[M+K]+ 723.15616 259.9
[M+H-H2O]+ 667.19026 247.5
[M+HCOO]- 729.19120 264.8
[M+CH3COO]- 743.20685 263.1
[M+Na-2H]- 705.16767 265.8
[M]+ 684.19245 265.5
[M]- 684.19355 265.5
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.