CID 22948428

Einecs 263-300-2

Structural Information

Molecular Formula
C34H39N2O9S3
SMILES
CC/C(=C\C1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C34H38N2O9S3/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42)/p+1
InChIKey
CDJJIWYPBWRXPA-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(2E)-2-[[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

715.18176 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.18904 255.5
[M+Na]+ 738.17098 264.8
[M+NH4]+ 733.21558 257.6
[M+K]+ 754.14492 260.3
[M-H]- 714.17448 258.0
[M+Na-2H]- 736.15643 257.6
[M]+ 715.18121 258.9
[M]- 715.18231 258.9
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

patents stripe