CID 3055982

Brn 0591523

Structural Information

Molecular Formula
C29H15Cl2NS2
SMILES
C1=CC=C2C(=C1)C3=C4C5=C(C=CC(=C5)Cl)SC6=CC=CC=C6C4=NC=C3C7=C(S2)C=CC(=C7)Cl
InChI
InChI=1S/C29H15Cl2NS2/c30-16-9-11-25-20(13-16)22-15-32-29-19-6-2-4-8-24(19)34-26-12-10-17(31)14-21(26)28(29)27(22)18-5-1-3-7-23(18)33-25/h1-15H
InChIKey
IZCNIGYNXLAAFG-UHFFFAOYSA-N
Compound name
5,22-dichloro-9,26-dithia-17-azaheptacyclo[17.13.0.02,16.03,8.010,15.020,25.027,32]dotriaconta-1,3(8),4,6,10,12,14,16,18,20(25),21,23,27,29,31-pentadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0023 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.00958 218.3
[M+Na]+ 533.99152 236.6
[M-H]- 509.99502 227.8
[M+NH4]+ 529.03612 231.4
[M+K]+ 549.96546 232.4
[M+H-H2O]+ 493.99956 216.9
[M+HCOO]- 556.00050 222.0
[M+CH3COO]- 570.01615 227.0
[M+Na-2H]- 531.97697 225.4
[M]+ 511.00175 225.6
[M]- 511.00285 225.6
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.