CID 106725252

2-{[(tert-butoxy)carbonyl]amino}-4-(propane-2-sulfonyl)butanoic acid

Structural Information

Molecular Formula
C12H23NO6S
SMILES
CC(C)S(=O)(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO6S/c1-8(2)20(17,18)7-6-9(10(14)15)13-11(16)19-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)
InChIKey
NNBOIUFPBDCRGJ-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propan-2-ylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1246 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13188 168.8
[M+Na]+ 332.11382 172.1
[M-H]- 308.11732 166.9
[M+NH4]+ 327.15842 182.5
[M+K]+ 348.08776 171.9
[M+H-H2O]+ 292.12186 163.5
[M+HCOO]- 354.12280 179.7
[M+CH3COO]- 368.13845 202.3
[M+Na-2H]- 330.09927 168.0
[M]+ 309.12405 173.6
[M]- 309.12515 173.6
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.