CID 109875

Einecs 269-415-4

Structural Information

Molecular Formula
C16H18N2O9S2
SMILES
CC1=CC(=CC(=C1O)CNC(=O)NCC2=C(C=CC(=C2)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C16H18N2O9S2/c1-9-4-13(29(25,26)27)6-11(15(9)20)8-18-16(21)17-7-10-5-12(28(22,23)24)2-3-14(10)19/h2-6,19-20H,7-8H2,1H3,(H2,17,18,21)(H,22,23,24)(H,25,26,27)
InChIKey
IRZAUXWWUDXQLZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[(2-hydroxy-5-sulfophenyl)methylcarbamoylamino]methyl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.04538 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.05266 193.9
[M+Na]+ 469.03460 197.7
[M-H]- 445.03810 194.1
[M+NH4]+ 464.07920 199.1
[M+K]+ 485.00854 192.5
[M+H-H2O]+ 429.04264 186.2
[M+HCOO]- 491.04358 200.5
[M+CH3COO]- 505.05923 221.1
[M+Na-2H]- 467.02005 197.3
[M]+ 446.04483 196.4
[M]- 446.04593 196.4
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.