CID 5279892

Schembl1475535

Structural Information

Molecular Formula
C32H30N6O4
SMILES
CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=CC=CC(=C6)CO)CC4)OC
InChI
InChI=1S/C32H30N6O4/c1-20-35-19-38(36-20)31-29-28(26(42-2)17-34-31)25(16-33-29)30(40)32(41)37-13-11-23(12-14-37)27(22-8-4-3-5-9-22)24-10-6-7-21(15-24)18-39/h3-10,15-17,19,33,39H,11-14,18H2,1-2H3
InChIKey
RQEILVZSTMHSQI-UHFFFAOYSA-N
Compound name
1-[4-[[3-(hydroxymethyl)phenyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

562.23285 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24013 230.8
[M+Na]+ 585.22207 234.4
[M-H]- 561.22557 238.1
[M+NH4]+ 580.26667 228.3
[M+K]+ 601.19601 226.2
[M+H-H2O]+ 545.23011 217.2
[M+HCOO]- 607.23105 237.8
[M+CH3COO]- 621.24670 234.1
[M+Na-2H]- 583.20752 223.7
[M]+ 562.23230 228.6
[M]- 562.23340 228.6
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.