CID 269908

24423-61-8

Structural Information

Molecular Formula
C21H28N2O8S2
SMILES
CCOC(=O)NN(CCOS(=O)(=O)C1=CC=C(C=C1)C)CCOS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C21H28N2O8S2/c1-4-29-21(24)22-23(13-15-30-32(25,26)19-9-5-17(2)6-10-19)14-16-31-33(27,28)20-11-7-18(3)8-12-20/h5-12H,4,13-16H2,1-3H3,(H,22,24)
InChIKey
GUTHHHIQWBRARW-UHFFFAOYSA-N
Compound name
2-[(ethoxycarbonylamino)-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.12872 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.13600 214.7
[M+Na]+ 523.11794 217.1
[M-H]- 499.12144 220.5
[M+NH4]+ 518.16254 220.9
[M+K]+ 539.09188 214.2
[M+H-H2O]+ 483.12598 204.9
[M+HCOO]- 545.12692 226.4
[M+CH3COO]- 559.14257 239.2
[M+Na-2H]- 521.10339 218.0
[M]+ 500.12817 224.8
[M]- 500.12927 224.8
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.