CID 109892

68239-17-8

Structural Information

Molecular Formula
C31H29N2O4S3
SMILES
CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)O)C6=CC=CO6
InChI
InChI=1S/C31H28N2O4S3/c1-3-32-25-18-21(2)11-13-27(25)38-29(32)19-23(26-10-6-16-37-26)20-30-33(15-7-17-40(34,35)36)31-24-9-5-4-8-22(24)12-14-28(31)39-30/h4-6,8-14,16,18-20H,3,7,15,17H2,1-2H3/p+1
InChIKey
UYLBZKFZSFHEDU-UHFFFAOYSA-O
Compound name
3-[2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.12897 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.13625 242.2
[M+Na]+ 612.11819 252.7
[M-H]- 588.12169 252.4
[M+NH4]+ 607.16279 251.0
[M+K]+ 628.09213 240.9
[M+H-H2O]+ 572.12623 242.4
[M+HCOO]- 634.12717 245.6
[M+CH3COO]- 648.14282 248.8
[M+Na-2H]- 610.10364 242.7
[M]+ 589.12842 250.7
[M]- 589.12952 250.7
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.