CID 168300420

Ns00072766

Structural Information

Molecular Formula
C16H15N3O6S
SMILES
C1=CC2=CC(=C(N2C=C1)N/C(=C(/CS(=O)O)\C=C/C(=O)N)/C(=O)O)C=O
InChI
InChI=1S/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)(H,24,25)/b5-4-,14-10+
InChIKey
OLWZLCZTDZAGCT-RZPMEUHXSA-N
Compound name
(2E,4Z)-6-amino-2-[(2-formylindolizin-3-yl)amino]-6-oxo-3-(sulfinomethyl)hexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.06815 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.075426 184.1
[M+Na]+ 400.057368 188.7
[M-H]- 376.060874 184.1
[M+NH4]+ 395.101973 194.8
[M+K]+ 416.031308 184.7
[M+H-H2O]+ 360.065410 177.2
[M+HCOO]- 422.066351 197.2
[M+CH3COO]- 436.082001 214.8
[M+Na-2H]- 398.042816 181.4
[M]+ 377.06760142 186.0
[M]- 377.06869858 186.0
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.