CID 5278818

2-[(5e)-4-oxo-5-(1-phenylheptadecylidene)-2-thioxo-thiazolidin-3-yl]acetic acid

Structural Information

Molecular Formula
C28H41NO3S2
SMILES
CCCCCCCCCCCCCCCC/C(=C\1/C(=O)N(C(=S)S1)CC(=O)O)/C2=CC=CC=C2
InChI
InChI=1S/C28H41NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(23-19-16-15-17-20-23)26-27(32)29(22-25(30)31)28(33)34-26/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,30,31)/b26-24+
InChIKey
VZGVTZXSDLZKJM-SHHOIMCASA-N
Compound name
2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.25278 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.26006 224.8
[M+Na]+ 526.24200 225.7
[M-H]- 502.24550 225.7
[M+NH4]+ 521.28660 232.0
[M+K]+ 542.21594 216.7
[M+H-H2O]+ 486.25004 216.4
[M+HCOO]- 548.25098 228.5
[M+CH3COO]- 562.26663 238.5
[M+Na-2H]- 524.22745 213.8
[M]+ 503.25223 229.9
[M]- 503.25333 229.9
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.