CID 13781964

72797-22-9

Structural Information

Molecular Formula
C30H35N2O4S3
SMILES
CCN\1C2=C(C=CC(=C2)OC)S/C1=C\C3=C/C(=C\C4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)O)/CC(C3)(C)C
InChI
InChI=1S/C30H34N2O4S3/c1-5-31-25-18-23(36-4)11-12-27(25)38-28(31)16-21-15-22(20-30(2,3)19-21)17-29-32(13-8-14-39(33,34)35)24-9-6-7-10-26(24)37-29/h6-7,9-12,15-18H,5,8,13-14,19-20H2,1-4H3/p+1
InChIKey
RNMYASZYIZZPGI-UHFFFAOYSA-O
Compound name
3-[2-[(Z)-[3-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.1759 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.18318 238.0
[M+Na]+ 606.16512 245.7
[M-H]- 582.16862 244.0
[M+NH4]+ 601.20972 246.7
[M+K]+ 622.13906 231.6
[M+H-H2O]+ 566.17316 235.5
[M+HCOO]- 628.17410 237.6
[M+CH3COO]- 642.18975 239.8
[M+Na-2H]- 604.15057 238.9
[M]+ 583.17535 242.8
[M]- 583.17645 242.8
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.