CID 169502263

Pirfenidone gsh conjugate

Structural Information

Molecular Formula
C22H26N4O7S
SMILES
C1=CC=C(C=C1)N2C=C(C=CC2=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C22H26N4O7S/c23-16(22(32)33)7-8-18(27)25-17(21(31)24-10-20(29)30)13-34-12-14-6-9-19(28)26(11-14)15-4-2-1-3-5-15/h1-6,9,11,16-17H,7-8,10,12-13,23H2,(H,24,31)(H,25,27)(H,29,30)(H,32,33)
InChIKey
ZDXQJWJVOQVMJV-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(6-oxo-1-phenylpyridin-3-yl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

490.15222 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.15950 211.2
[M+Na]+ 513.14144 210.1
[M-H]- 489.14494 211.7
[M+NH4]+ 508.18604 213.2
[M+K]+ 529.11538 207.3
[M+H-H2O]+ 473.14948 201.1
[M+HCOO]- 535.15042 221.8
[M+CH3COO]- 549.16607 240.8
[M+Na-2H]- 511.12689 206.8
[M]+ 490.15167 212.0
[M]- 490.15277 212.0
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.