CID 93704

Einecs 260-797-8

Structural Information

Molecular Formula
C39H42N2O8S2
SMILES
CCC(=CC1N(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/C39H42N2O8S2/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/h3-8,13-20,25-28,38H,2,9-12,21-24H2,1H3,(H,42,43,44)(H,45,46,47)
InChIKey
IPEOWUCPLOUMKB-UHFFFAOYSA-N
Compound name
4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

730.2383 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.24558 269.7
[M+Na]+ 753.22752 272.1
[M-H]- 729.23102 278.7
[M+NH4]+ 748.27212 266.1
[M+K]+ 769.20146 268.3
[M+H-H2O]+ 713.23556 263.6
[M+HCOO]- 775.23650 269.1
[M+CH3COO]- 789.25215 271.5
[M+Na-2H]- 751.21297 267.7
[M]+ 730.23775 277.6
[M]- 730.23885 277.6
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.