CID 388379

Nsc683270

Structural Information

Molecular Formula
C18H20N2O9S2
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C18H20N2O9S2/c19-15(9-11-1-5-13(6-2-11)30(24,25)26)17(21)20-16(18(22)23)10-12-3-7-14(8-4-12)31(27,28)29/h1-8,15-16H,9-10,19H2,(H,20,21)(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
QHXAZCRNUPCCKB-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

472.06104 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.06832 199.7
[M+Na]+ 495.05026 200.2
[M-H]- 471.05376 199.6
[M+NH4]+ 490.09486 203.2
[M+K]+ 511.02420 196.4
[M+H-H2O]+ 455.05830 191.8
[M+HCOO]- 517.05924 204.1
[M+CH3COO]- 531.07489 226.7
[M+Na-2H]- 493.03571 201.3
[M]+ 472.06049 200.4
[M]- 472.06159 200.4
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.