CID 56843842

Einecs 276-080-8

Structural Information

Molecular Formula
C14H14N4O8S2
SMILES
C1=CC(=C(C=C1NC(=O)C(=O)NC2=CC(=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C14H14N4O8S2/c15-9-3-1-7(5-11(9)27(21,22)23)17-13(19)14(20)18-8-2-4-10(16)12(6-8)28(24,25)26/h1-6H,15-16H2,(H,17,19)(H,18,20)(H,21,22,23)(H,24,25,26)
InChIKey
OBOKKWPBFHEZHQ-UHFFFAOYSA-N
Compound name
2-amino-5-[[2-(4-amino-3-sulfoanilino)-2-oxoacetyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0253 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.032576 189.5
[M+Na]+ 453.014518 192.9
[M-H]- 429.018024 191.1
[M+NH4]+ 448.059123 195.1
[M+K]+ 468.988458 188.1
[M+H-H2O]+ 413.022560 181.0
[M+HCOO]- 475.023501 199.1
[M+CH3COO]- 489.039151 225.5
[M+Na-2H]- 450.999966 193.4
[M]+ 430.02475142 188.2
[M]- 430.02584858 188.2
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.