CID 54591014

Las190792

Structural Information

Molecular Formula
C39H43ClN4O9S2
SMILES
CN(CCOC(=O)NC1=C(C=C(C(=C1)OC)CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)C4CCC(CC4)OC(=O)C(C5=CC=CS5)(C6=CC=CS6)O
InChI
InChI=1S/C39H43ClN4O9S2/c1-44(24-7-9-25(10-8-24)53-37(48)39(50,33-5-3-17-54-33)34-6-4-18-55-34)15-16-52-38(49)42-29-20-32(51-2)23(19-28(29)40)21-41-22-31(46)26-11-13-30(45)36-27(26)12-14-35(47)43-36/h3-6,11-14,17-20,24-25,31,41,45-46,50H,7-10,15-16,21-22H2,1-2H3,(H,42,49)(H,43,47)/t24?,25?,31-/m0/s1
InChIKey
SNXJYSXRLKUBSZ-DKVSQIIISA-N
Compound name
[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

78
Patents

810.216 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.22328 257.1
[M+Na]+ 833.20522 269.5
[M-H]- 809.20872 261.3
[M+NH4]+ 828.24982 263.7
[M+K]+ 849.17916 263.6
[M+H-H2O]+ 793.21326 256.1
[M+HCOO]- 855.21420 264.6
[M+CH3COO]- 869.22985 289.1
[M+Na-2H]- 831.19067 276.0
[M]+ 810.21545 296.1
[M]- 810.21655 296.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe