CID 6913366

Einecs 242-230-6

Structural Information

Molecular Formula
C39H41N2O8S2
SMILES
CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)/C=C\4/N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C39H40N2O8S2/c1-4-29(23-38-40(21-19-27(2)50(42,43)44)34-25-32(15-17-36(34)48-38)30-11-7-5-8-12-30)24-39-41(22-20-28(3)51(45,46)47)35-26-33(16-18-37(35)49-39)31-13-9-6-10-14-31/h5-18,23-28H,4,19-22H2,1-3H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
INECWVOXYBCBIH-UHFFFAOYSA-O
Compound name
4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.2304 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.23768 258.1
[M+Na]+ 752.21962 270.3
[M+NH4]+ 747.26422 260.7
[M+K]+ 768.19356 266.8
[M-H]- 728.22312 264.8
[M+Na-2H]- 750.20507 263.2
[M]+ 729.22985 262.9
[M]- 729.23095 262.9
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

No patent data available for this compound.