CID 168009917

9028-56-2

Structural Information

Molecular Formula
C50H38O4S2
SMILES
C1CCC2(CC1)C3=CC4C=C5C(=CC4C=C3C6=C2C=C(S6)C=C7C8=CC=CC=C8C(=O)C7=O)C9(CCCCC9)C1=C5SC(=C1)C=C1C2=CC=CC=C2C(=O)C1=O
InChI
InChI=1S/C50H38O4S2/c51-43-33-13-5-3-11-31(33)35(45(43)53)23-29-25-41-47(55-29)37-19-28-22-40-38(20-27(28)21-39(37)49(41)15-7-1-8-16-49)48-42(50(40)17-9-2-10-18-50)26-30(56-48)24-36-32-12-4-6-14-34(32)44(52)46(36)54/h3-6,11-14,19-28H,1-2,7-10,15-18H2
InChIKey
WZWONBSCKCYGIW-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.2211 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.22838 260.7
[M+Na]+ 789.21032 269.2
[M-H]- 765.21382 279.3
[M+NH4]+ 784.25492 277.8
[M+K]+ 805.18426 262.6
[M+H-H2O]+ 749.21836 260.7
[M+HCOO]- 811.21930 263.1
[M+CH3COO]- 825.23495 265.8
[M+Na-2H]- 787.19577 247.5
[M]+ 766.22055 265.0
[M]- 766.22165 265.0
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.