CID 112452

Einecs 263-300-2

Structural Information

Molecular Formula
C34H39N2O9S3
SMILES
CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O)C=C3N(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-[2-[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 265.1
[M+Na]+ 738.17098 267.7
[M-H]- 714.17448 270.5
[M+NH4]+ 733.21558 263.6
[M+K]+ 754.14492 258.1
[M+H-H2O]+ 698.17902 263.1
[M+HCOO]- 760.17996 261.8
[M+CH3COO]- 774.19561 259.2
[M+Na-2H]- 736.15643 268.9
[M]+ 715.18121 274.5
[M]- 715.18231 274.5
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