CID 3071685

Brn 5467644

Structural Information

Molecular Formula
C31H30N4O6
SMILES
CC1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCCCCCN4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C31H30N4O6/c1-20-26-19-23(41-2)16-17-27(26)34(21-12-14-22(15-13-21)35(39)40)29(20)32-28(36)11-5-3-4-8-18-33-30(37)24-9-6-7-10-25(24)31(33)38/h6-7,9-10,12-17,19H,3-5,8,11,18H2,1-2H3,(H,32,36)
InChIKey
NJSQTKAMJZJNKD-UHFFFAOYSA-N
Compound name
7-(1,3-dioxoisoindol-2-yl)-N-[5-methoxy-3-methyl-1-(4-nitrophenyl)indol-2-yl]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.21655 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.22383 236.6
[M+Na]+ 577.20577 240.6
[M-H]- 553.20927 246.2
[M+NH4]+ 572.25037 241.9
[M+K]+ 593.17971 230.8
[M+H-H2O]+ 537.21381 229.8
[M+HCOO]- 599.21475 255.5
[M+CH3COO]- 613.23040 250.6
[M+Na-2H]- 575.19122 235.7
[M]+ 554.21600 241.5
[M]- 554.21710 241.5
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.