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]+ 378.07543 184.1
[M+Na]+ 400.05737 188.7
[M-H]- 376.06087 184.1
[M+NH4]+ 395.10197 194.8
[M+K]+ 416.03131 184.7
[M+H-H2O]+ 360.06541 177.2
[M+HCOO]- 422.06635 197.2
[M+CH3COO]- 436.08200 214.8
[M+Na-2H]- 398.04282 181.4
[M]+ 377.06760 186.0
[M]- 377.06870 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.