CID 49775893

Structural Information

Molecular Formula
C27H25N3O2S3
SMILES
CN1C/C(=C\C2=CC=CS2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CS7
InChI
InChI=1S/C27H25N3O2S3/c1-29-13-17(12-18-6-4-10-34-18)24(31)26(15-29)23(22-9-5-11-35-22)21-14-33-16-30(21)27(26)19-7-2-3-8-20(19)28-25(27)32/h2-12,21,23H,13-16H2,1H3,(H,28,32)/b17-12+/t21-,23+,26-,27-/m0/s1
InChIKey
DWVFIXVFHNOGPS-JTYKHTRVSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1109 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.11818 219.6
[M+Na]+ 542.10012 233.1
[M-H]- 518.10362 232.1
[M+NH4]+ 537.14472 239.0
[M+K]+ 558.07406 227.5
[M+H-H2O]+ 502.10816 220.6
[M+HCOO]- 564.10910 223.5
[M+CH3COO]- 578.12475 228.7
[M+Na-2H]- 540.08557 211.8
[M]+ 519.11035 223.2
[M]- 519.11145 223.2
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.