CID 505112

Zinc03625001

Structural Information

Molecular Formula
C27H27N5O4
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC=CC(=C4)C(=O)N(C)CCO
InChI
InChI=1S/C27H27N5O4/c1-18-28-26(30-29-18)24(34)16-25(35)32(17-19-10-11-20-6-3-4-7-21(20)14-19)23-9-5-8-22(15-23)27(36)31(2)12-13-33/h3-11,14-15,33H,12-13,16-17H2,1-2H3,(H,28,29,30)
InChIKey
WFLWHVSGOUGRSB-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-N-methyl-3-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.2063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.21358 215.1
[M+Na]+ 508.19552 218.3
[M-H]- 484.19902 222.1
[M+NH4]+ 503.24012 219.2
[M+K]+ 524.16946 214.3
[M+H-H2O]+ 468.20356 203.1
[M+HCOO]- 530.20450 232.4
[M+CH3COO]- 544.22015 244.4
[M+Na-2H]- 506.18097 214.8
[M]+ 485.20575 218.5
[M]- 485.20685 218.5
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.