CID 16129765

Nsc633249

Structural Information

Molecular Formula
C61H29N5O11
SMILES
C1=CC(=CC(=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)C6=CC=C(C=C6)OC7=CC=C(C=C7)N8C(=O)C9=C(C8=O)C=C(C=C9)C(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C1=CC=CC(=C1)C#N)C#N
InChI
InChI=1S/C61H29N5O11/c62-29-31-3-1-5-33(23-31)51-54(69)43-19-7-34(25-47(43)55(51)70)52(67)35-8-20-44-48(26-35)59(74)64(56(44)71)38-11-15-41(16-12-38)77-42-17-13-39(14-18-42)65-57(72)45-21-9-36(27-49(45)60(65)75)53(68)37-10-22-46-50(28-37)61(76)66(58(46)73)40-6-2-4-32(24-40)30-63/h1-28,51H
InChIKey
HGXCJEIDLJPTNO-UHFFFAOYSA-N
Compound name
3-[5-[2-[4-[4-[5-[2-(3-cyanophenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoinden-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1007.18634 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.1936 304.5
[M+Na]+ 1030.1756 312.0
[M-H]- 1006.1791 299.8
[M+NH4]+ 1025.2202 306.2
[M+K]+ 1046.1495 306.1
[M+H-H2O]+ 990.18360 290.5
[M+HCOO]- 1052.1845 306.3
[M+CH3COO]- 1066.2002 307.5
[M+Na-2H]- 1028.1610 305.9
[M]+ 1007.1858 325.9
[M]- 1007.1869 325.9
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.