CID 136260827

Thiaplakortone c

Structural Information

Molecular Formula
C14H13N3O6S
SMILES
CN[C@@H](CC1=C2C(=C(C3=NC=CS(=O)(=O)C3=C2O)O)N=C1)C(=O)O
InChI
InChI=1S/C14H13N3O6S/c1-15-7(14(20)21)4-6-5-17-9-8(6)11(18)13-10(12(9)19)16-2-3-24(13,22)23/h2-3,5,7,15,18-19H,4H2,1H3,(H,20,21)/t7-/m0/s1
InChIKey
MRYLLJSHLYCVQD-ZETCQYMHSA-N
Compound name
(2S)-3-(5,9-dihydroxy-1,1-dioxopyrrolo[2,3-g][1,4]benzothiazin-8-yl)-2-(methylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.05252 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05980 172.2
[M+Na]+ 374.04174 183.0
[M-H]- 350.04524 172.7
[M+NH4]+ 369.08634 186.8
[M+K]+ 390.01568 178.7
[M+H-H2O]+ 334.04978 167.0
[M+HCOO]- 396.05072 185.1
[M+CH3COO]- 410.06637 206.9
[M+Na-2H]- 372.02719 176.5
[M]+ 351.05197 178.9
[M]- 351.05307 178.9
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.