CID 363903

Nsc629291

Structural Information

Molecular Formula
C22H24N2O8S2
SMILES
COC1=C(C=CC(=C1)C2=C(C=C(C=C2)NC(=O)SCCC(=O)O)OC)NC(=O)SCCC(=O)O
InChI
InChI=1S/C22H24N2O8S2/c1-31-17-12-14(23-21(29)33-9-7-19(25)26)4-5-15(17)13-3-6-16(18(11-13)32-2)24-22(30)34-10-8-20(27)28/h3-6,11-12H,7-10H2,1-2H3,(H,23,29)(H,24,30)(H,25,26)(H,27,28)
InChIKey
YGJOJCXIJFDDQS-UHFFFAOYSA-N
Compound name
3-[[4-[4-(2-carboxyethylsulfanylcarbonylamino)-3-methoxyphenyl]-3-methoxyphenyl]carbamoylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0974 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.10468 213.5
[M+Na]+ 531.08662 214.2
[M-H]- 507.09012 215.2
[M+NH4]+ 526.13122 217.4
[M+K]+ 547.06056 209.7
[M+H-H2O]+ 491.09466 204.1
[M+HCOO]- 553.09560 221.0
[M+CH3COO]- 567.11125 238.8
[M+Na-2H]- 529.07207 210.1
[M]+ 508.09685 219.9
[M]- 508.09795 219.9
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.