CID 6305226

618076-89-4

Structural Information

Molecular Formula
C26H33BrN2O4S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)/C1=O
InChI
InChI=1S/C26H33BrN2O4S2/c1-2-3-15-28-20-14-13-18(27)17-19(20)22(24(28)32)23-25(33)29(26(34)35-23)16-11-9-7-5-4-6-8-10-12-21(30)31/h13-14,17H,2-12,15-16H2,1H3,(H,30,31)/b23-22-
InChIKey
HMYBCDNBBPPJFL-FCQUAONHSA-N
Compound name
11-[(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1065 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.11378 220.4
[M+Na]+ 603.09572 218.4
[M+NH4]+ 598.14032 220.9
[M+K]+ 619.06966 217.6
[M-H]- 579.09922 218.5
[M+Na-2H]- 601.08117 215.6
[M]+ 580.10595 218.7
[M]- 580.10705 218.7
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.