CID 162994

Dtxsid70886550

Structural Information

Molecular Formula
C35H39N3O4S3
SMILES
CCCCCCCN1C(=O)C(=CC=CC=C2N(C3=CC4=CC=CC=C4C=C3S2)CCC(C)S(=O)(=O)O)N(C1=S)C5=CC=CC=C5
InChI
InChI=1S/C35H39N3O4S3/c1-3-4-5-6-14-22-37-34(39)30(38(35(37)43)29-17-8-7-9-18-29)19-12-13-20-33-36(23-21-26(2)45(40,41)42)31-24-27-15-10-11-16-28(27)25-32(31)44-33/h7-13,15-20,24-26H,3-6,14,21-23H2,1-2H3,(H,40,41,42)
InChIKey
VVQJGIOUTWXKIH-UHFFFAOYSA-N
Compound name
4-[2-[4-(1-heptyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)but-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.21027 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.21755 258.4
[M+Na]+ 684.19949 263.4
[M-H]- 660.20299 261.9
[M+NH4]+ 679.24409 261.0
[M+K]+ 700.17343 252.3
[M+H-H2O]+ 644.20753 253.2
[M+HCOO]- 706.20847 254.1
[M+CH3COO]- 720.22412 261.7
[M+Na-2H]- 682.18494 251.5
[M]+ 661.20972 262.8
[M]- 661.21082 262.8
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.