CID 113901

63815-95-2

Structural Information

Molecular Formula
C28H33N2O4S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CCC(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)OC)CC
InChI
InChI=1S/C28H32N2O4S2/c1-7-19(13-26-29(8-2)20-11-17(3)22(33-5)15-24(20)35-26)14-27-30(10-9-28(31)32)21-12-18(4)23(34-6)16-25(21)36-27/h11-16H,7-10H2,1-6H3/p+1
InChIKey
ALIWBWQKZLYBKU-UHFFFAOYSA-O
Compound name
3-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1882 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.19548 225.5
[M+Na]+ 548.17742 238.2
[M+NH4]+ 543.22202 231.9
[M+K]+ 564.15136 231.4
[M-H]- 524.18092 228.8
[M+Na-2H]- 546.16287 226.9
[M]+ 525.18765 229.4
[M]- 525.18875 229.4
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.