CID 455637

Chembl84920

Structural Information

Molecular Formula
C26H37NO4S
SMILES
CCCCCCCCCCCCCCCC1=NC2=C(O1)C=C(C3=CC=CC=C32)S(=O)(=O)O
InChI
InChI=1S/C26H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-27-26-22-18-16-15-17-21(22)24(32(28,29)30)20-23(26)31-25/h15-18,20H,2-14,19H2,1H3,(H,28,29,30)
InChIKey
AYFKFDACBWTTLX-UHFFFAOYSA-N
Compound name
2-pentadecylbenzo[e][1,3]benzoxazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.24432 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.25160 216.5
[M+Na]+ 482.23354 222.9
[M-H]- 458.23704 218.9
[M+NH4]+ 477.27814 226.7
[M+K]+ 498.20748 217.0
[M+H-H2O]+ 442.24158 208.8
[M+HCOO]- 504.24252 228.1
[M+CH3COO]- 518.25817 230.9
[M+Na-2H]- 480.21899 217.3
[M]+ 459.24377 228.4
[M]- 459.24487 228.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.