CID 60010851

(2r)-2-{[(tert-butoxy)carbonyl]amino}-3-methanesulfonylpropanoic acid

Structural Information

Molecular Formula
C9H17NO6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C9H17NO6S/c1-9(2,3)16-8(13)10-6(7(11)12)5-17(4,14)15/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey
IUTMQUCKMRHKCR-LURJTMIESA-N
Compound name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

267.07767 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08495 156.5
[M+Na]+ 290.06689 161.3
[M-H]- 266.07039 155.1
[M+NH4]+ 285.11149 172.0
[M+K]+ 306.04083 161.1
[M+H-H2O]+ 250.07493 151.5
[M+HCOO]- 312.07587 169.3
[M+CH3COO]- 326.09152 192.4
[M+Na-2H]- 288.05234 158.0
[M]+ 267.07712 160.7
[M]- 267.07822 160.7
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

patents stripe