CID 49775891

Structural Information

Molecular Formula
C31H25Cl4N3O2S
SMILES
CN1C/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C31H25Cl4N3O2S/c1-37-13-18(10-17-6-7-19(32)11-23(17)34)28(39)30(15-37)27(21-9-8-20(33)12-24(21)35)26-14-41-16-38(26)31(30)22-4-2-3-5-25(22)36-29(31)40/h2-12,26-27H,13-16H2,1H3,(H,36,40)/b18-10+/t26-,27-,30-,31-/m0/s1
InChIKey
NUDFVYRRDNVLJY-UERRRUBQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.0422 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.04948 249.5
[M+Na]+ 666.03142 260.2
[M-H]- 642.03492 256.9
[M+NH4]+ 661.07602 260.1
[M+K]+ 682.00536 251.6
[M+H-H2O]+ 626.03946 240.9
[M+HCOO]- 688.04040 236.2
[M+CH3COO]- 702.05605 253.1
[M+Na-2H]- 664.01687 236.7
[M]+ 643.04165 250.3
[M]- 643.04275 250.3
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.