CID 112584

Dtxsid9069716

Structural Information

Molecular Formula
C30H31N2O5S
SMILES
CCC(=CC1=[N+](C2=CC=CC=C2O1)CCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CC
InChI
InChI=1S/C30H30N2O5S/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-27(25)36-30)19-29-31(4-2)26-21-24(15-16-28(26)37-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3/p+1
InChIKey
WGAUVXDSQMVYSD-UHFFFAOYSA-O
Compound name
3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.1954 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.20268 234.6
[M+Na]+ 554.18462 241.9
[M-H]- 530.18812 244.5
[M+NH4]+ 549.22922 239.9
[M+K]+ 570.15856 231.5
[M+H-H2O]+ 514.19266 229.6
[M+HCOO]- 576.19360 244.0
[M+CH3COO]- 590.20925 233.9
[M+Na-2H]- 552.17007 234.8
[M]+ 531.19485 241.5
[M]- 531.19595 241.5
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.