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 271.2
[M+Na]+ 752.21962 273.2
[M-H]- 728.22312 281.3
[M+NH4]+ 747.26422 267.0
[M+K]+ 768.19356 265.3
[M+H-H2O]+ 712.22766 267.3
[M+HCOO]- 774.22860 270.4
[M+CH3COO]- 788.24425 264.5
[M+Na-2H]- 750.20507 272.2
[M]+ 729.22985 278.4
[M]- 729.23095 278.4
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.