CID 49775890

Structural Information

Molecular Formula
C33H33N3O4S
SMILES
CN1C/C(=C\C2=CC=CC=C2OC)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7OC
InChI
InChI=1S/C33H33N3O4S/c1-35-17-22(16-21-10-4-8-14-27(21)39-2)30(37)32(19-35)29(23-11-5-9-15-28(23)40-3)26-18-41-20-36(26)33(32)24-12-6-7-13-25(24)34-31(33)38/h4-16,26,29H,17-20H2,1-3H3,(H,34,38)/b22-16+/t26-,29-,32-,33-/m0/s1
InChIKey
UXVYPYZOTFYBQT-PNCSZWANSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2192 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.22648 238.0
[M+Na]+ 590.20842 245.8
[M-H]- 566.21192 248.7
[M+NH4]+ 585.25302 249.6
[M+K]+ 606.18236 238.0
[M+H-H2O]+ 550.21646 229.1
[M+HCOO]- 612.21740 243.2
[M+CH3COO]- 626.23305 243.7
[M+Na-2H]- 588.19387 229.3
[M]+ 567.21865 237.9
[M]- 567.21975 237.9
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.