CID 5911868

Rcl l336955

Structural Information

Molecular Formula
C26H22Br2N4O4S4
SMILES
C1=CC=C(C(=C1)NC(=O)CCCN2C(=O)/C(=C\3/C(=O)N(C(=S)S3)CCCC(=O)NC4=CC=CC=C4Br)/SC2=S)Br
InChI
InChI=1S/C26H22Br2N4O4S4/c27-15-7-1-3-9-17(15)29-19(33)11-5-13-31-23(35)21(39-25(31)37)22-24(36)32(26(38)40-22)14-6-12-20(34)30-18-10-4-2-8-16(18)28/h1-4,7-10H,5-6,11-14H2,(H,29,33)(H,30,34)/b22-21+
InChIKey
IMGQKSIKJLKJLW-QURGRASLSA-N
Compound name
4-[(5E)-5-[3-[4-(2-bromoanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.8891 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.896376 181.6
[M+Na]+ 762.878318 190.4
[M-H]- 738.881824 190.6
[M+NH4]+ 757.922923 188.3
[M+K]+ 778.852258 170.5
[M+H-H2O]+ 722.886360 190.6
[M+HCOO]- 784.887301 179.1
[M+CH3COO]- 798.902951 259.7
[M+Na-2H]- 760.863766 183.9
[M]+ 739.88855142 211.6
[M]- 739.88964858 211.6
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.