CID 5943088

618076-97-4

Structural Information

Molecular Formula
C27H35BrN2O4S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)/C1=O
InChI
InChI=1S/C27H35BrN2O4S2/c1-2-3-11-16-29-21-15-14-19(28)18-20(21)23(25(29)33)24-26(34)30(27(35)36-24)17-12-9-7-5-4-6-8-10-13-22(31)32/h14-15,18H,2-13,16-17H2,1H3,(H,31,32)/b24-23-
InChIKey
HRBCCDYDMOTRKH-VHXPQNKSSA-N
Compound name
11-[(5Z)-5-(5-bromo-2-oxo-1-pentylindol-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

594.12213 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.12941 224.3
[M+Na]+ 617.11135 222.1
[M+NH4]+ 612.15595 224.7
[M+K]+ 633.08529 221.1
[M-H]- 593.11485 222.4
[M+Na-2H]- 615.09680 219.3
[M]+ 594.12158 222.6
[M]- 594.12268 222.6
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.