CID 463893

Pd176931

Structural Information

Molecular Formula
C27H25N5O4S
SMILES
CN(C)CCCN1C=C(C(=O)C2=C1C=C(C=C2)NC3=NC(=CS3)C4=CC(=NO4)C5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C27H25N5O4S/c1-31(2)11-6-12-32-15-20(26(34)35)25(33)19-10-9-18(13-23(19)32)28-27-29-22(16-37-27)24-14-21(30-36-24)17-7-4-3-5-8-17/h3-5,7-10,13-16H,6,11-12H2,1-2H3,(H,28,29)(H,34,35)
InChIKey
ZFKADILIBQJDGL-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-4-oxo-7-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1627 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.16998 221.8
[M+Na]+ 538.15192 230.2
[M-H]- 514.15542 234.5
[M+NH4]+ 533.19652 227.0
[M+K]+ 554.12586 225.4
[M+H-H2O]+ 498.15996 212.1
[M+HCOO]- 560.16090 238.6
[M+CH3COO]- 574.17655 230.2
[M+Na-2H]- 536.13737 220.2
[M]+ 515.16215 230.5
[M]- 515.16325 230.5
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.