CID 6477415

Nsc659516

Structural Information

Molecular Formula
C18H16N2O7S2
SMILES
CC(=O)/C(=C\N1C(=O)/C(=C/C2=C(C(=CC=C2)OC)O)/SC1=S)/C(=O)NCC(=O)O
InChI
InChI=1S/C18H16N2O7S2/c1-9(21)11(16(25)19-7-14(22)23)8-20-17(26)13(29-18(20)28)6-10-4-3-5-12(27-2)15(10)24/h3-6,8,24H,7H2,1-2H3,(H,19,25)(H,22,23)/b11-8+,13-6-
InChIKey
OBGQGEXUEZREAX-RUYLHCMUSA-N
Compound name
2-[[(2E)-2-[[(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-3-oxobutanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0399 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.047176 197.2
[M+Na]+ 459.029118 201.0
[M-H]- 435.032624 198.9
[M+NH4]+ 454.073723 205.3
[M+K]+ 475.003058 195.3
[M+H-H2O]+ 419.037160 190.9
[M+HCOO]- 481.038101 202.3
[M+CH3COO]- 495.053751 223.0
[M+Na-2H]- 457.014566 189.8
[M]+ 436.03935142 199.3
[M]- 436.04044858 199.3
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.