CID 90915

Einecs 245-616-2

Structural Information

Molecular Formula
C39H41N2O8S2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)O
InChI
InChI=1S/C39H40N2O8S2/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31/h3-8,13-20,25-28H,2,9-12,21-24H2,1H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
PNBPXAZPFGEQNX-UHFFFAOYSA-O
Compound name
4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

729.2304 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.23768 274.1
[M+Na]+ 752.21962 277.2
[M-H]- 728.22312 284.1
[M+NH4]+ 747.26422 270.2
[M+K]+ 768.19356 267.7
[M+H-H2O]+ 712.22766 269.5
[M+HCOO]- 774.22860 275.4
[M+CH3COO]- 788.24425 263.0
[M+Na-2H]- 750.20507 276.0
[M]+ 729.22985 282.1
[M]- 729.23095 282.1
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