CID 388806

Nsc683893

Structural Information

Molecular Formula
C22H22N2O7S
SMILES
CC1=CC(=C2C(=C1)SC3=CC(=CC(=C3O2)C(=O)NCCC(=O)O)C)C(=O)NCCC(=O)O
InChI
InChI=1S/C22H22N2O7S/c1-11-7-13(21(29)23-5-3-17(25)26)19-15(9-11)32-16-10-12(2)8-14(20(16)31-19)22(30)24-6-4-18(27)28/h7-10H,3-6H2,1-2H3,(H,23,29)(H,24,30)(H,25,26)(H,27,28)
InChIKey
ILGUTPFLBKPRER-UHFFFAOYSA-N
Compound name
3-[[6-(2-carboxyethylcarbamoyl)-2,8-dimethylphenoxathiine-4-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.11478 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12206 203.2
[M+Na]+ 481.10400 206.3
[M-H]- 457.10750 205.2
[M+NH4]+ 476.14860 210.3
[M+K]+ 497.07794 204.3
[M+H-H2O]+ 441.11204 195.5
[M+HCOO]- 503.11298 212.0
[M+CH3COO]- 517.12863 236.7
[M+Na-2H]- 479.08945 203.1
[M]+ 458.11423 208.2
[M]- 458.11533 208.2
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.