CID 5911003

Nsc642621

Structural Information

Molecular Formula
C28H26N4O4S2
SMILES
CN(C)C1=CC=C(C=C1)/C=C(\C2=CSC(=N2)C3=NC(=CS3)/C(=C/C4=CC=C(C=C4)N(C)C)/C(=O)O)/C(=O)O
InChI
InChI=1S/C28H26N4O4S2/c1-31(2)19-9-5-17(6-10-19)13-21(27(33)34)23-15-37-25(29-23)26-30-24(16-38-26)22(28(35)36)14-18-7-11-20(12-8-18)32(3)4/h5-16H,1-4H3,(H,33,34)(H,35,36)/b21-13-,22-14+
InChIKey
DFPLOGZSKWHWDQ-VOKWCDJLSA-N
Compound name
(Z)-2-[2-[4-[(E)-1-carboxy-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1395 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14678 229.8
[M+Na]+ 569.12872 233.9
[M-H]- 545.13222 240.9
[M+NH4]+ 564.17332 235.1
[M+K]+ 585.10266 228.9
[M+H-H2O]+ 529.13676 221.7
[M+HCOO]- 591.13770 239.8
[M+CH3COO]- 605.15335 250.4
[M+Na-2H]- 567.11417 222.9
[M]+ 546.13895 235.8
[M]- 546.14005 235.8
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.