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]+ 437.04718 197.2
[M+Na]+ 459.02912 201.0
[M-H]- 435.03262 198.9
[M+NH4]+ 454.07372 205.3
[M+K]+ 475.00306 195.3
[M+H-H2O]+ 419.03716 190.9
[M+HCOO]- 481.03810 202.3
[M+CH3COO]- 495.05375 223.0
[M+Na-2H]- 457.01457 189.8
[M]+ 436.03935 199.3
[M]- 436.04045 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.