CID 49775881

Structural Information

Molecular Formula
C31H29N3O2S
SMILES
CN1C/C(=C\C2=CC=CC=C2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7
InChI
InChI=1S/C31H29N3O2S/c1-33-17-23(16-21-10-4-2-5-11-21)28(35)30(19-33)27(22-12-6-3-7-13-22)26-18-37-20-34(26)31(30)24-14-8-9-15-25(24)32-29(31)36/h2-16,26-27H,17-20H2,1H3,(H,32,36)/b23-16+/t26-,27-,30-,31-/m0/s1
InChIKey
MTZAFGQDIFGXLT-XUHTUJGHSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.19806 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.20534 225.2
[M+Na]+ 530.18728 233.5
[M-H]- 506.19078 235.8
[M+NH4]+ 525.23188 239.2
[M+K]+ 546.16122 224.2
[M+H-H2O]+ 490.19532 215.7
[M+HCOO]- 552.19626 231.2
[M+CH3COO]- 566.21191 231.7
[M+Na-2H]- 528.17273 217.2
[M]+ 507.19751 221.2
[M]- 507.19861 221.2
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.