CID 3071686

Brn 5466254

Structural Information

Molecular Formula
C29H26N4O5
SMILES
CC1=C(N(C2=CC=CC=C12)C3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCCCCN4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C29H26N4O5/c1-19-22-9-6-7-12-25(22)32(20-14-16-21(17-15-20)33(37)38)27(19)30-26(34)13-3-2-8-18-31-28(35)23-10-4-5-11-24(23)29(31)36/h4-7,9-12,14-17H,2-3,8,13,18H2,1H3,(H,30,34)
InChIKey
JFXOBIOHTPXLPI-UHFFFAOYSA-N
Compound name
6-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-1-(4-nitrophenyl)indol-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1903 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.19758 224.7
[M+Na]+ 533.17952 229.4
[M-H]- 509.18302 234.4
[M+NH4]+ 528.22412 231.8
[M+K]+ 549.15346 219.0
[M+H-H2O]+ 493.18756 218.2
[M+HCOO]- 555.18850 244.4
[M+CH3COO]- 569.20415 241.6
[M+Na-2H]- 531.16497 225.0
[M]+ 510.18975 227.4
[M]- 510.19085 227.4
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.