CID 135537777

81820-07-7

Structural Information

Molecular Formula
C29H30N6O4
SMILES
CC(=O)NC1=CC=C(C=C1)OCC(=O)N=NC2=C(N(C3=CC=CC=C32)CN4CCN(CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H30N6O4/c1-21(36)30-22-11-13-24(14-12-22)39-19-27(37)31-32-28-25-9-5-6-10-26(25)35(29(28)38)20-33-15-17-34(18-16-33)23-7-3-2-4-8-23/h2-14,38H,15-20H2,1H3,(H,30,36)
InChIKey
CQZOCTHXIOAWSZ-UHFFFAOYSA-N
Compound name
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.23285 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24013 222.7
[M+Na]+ 549.22207 225.5
[M-H]- 525.22557 233.2
[M+NH4]+ 544.26667 225.3
[M+K]+ 565.19601 220.3
[M+H-H2O]+ 509.23011 208.7
[M+HCOO]- 571.23105 241.4
[M+CH3COO]- 585.24670 228.5
[M+Na-2H]- 547.20752 223.8
[M]+ 526.23230 223.3
[M]- 526.23340 223.3
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.