CID 135537770

Brn 6032624

Structural Information

Molecular Formula
C28H28N6O5
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)CN3C4=CC=CC=C4C(=C3O)N=NC(=O)COC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C28H28N6O5/c1-20-6-8-21(9-7-20)32-16-14-31(15-17-32)19-33-25-5-3-2-4-24(25)27(28(33)36)30-29-26(35)18-39-23-12-10-22(11-13-23)34(37)38/h2-13,36H,14-19H2,1H3
InChIKey
MGXSEZRKBSHLBS-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-(4-nitrophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2121 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.21938 223.0
[M+Na]+ 551.20132 224.7
[M-H]- 527.20482 233.5
[M+NH4]+ 546.24592 224.7
[M+K]+ 567.17526 215.5
[M+H-H2O]+ 511.20936 212.9
[M+HCOO]- 573.21030 241.9
[M+CH3COO]- 587.22595 246.9
[M+Na-2H]- 549.18677 226.6
[M]+ 528.21155 222.0
[M]- 528.21265 222.0
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.