CID 7017894

(s)-2-((tert-butoxycarbonyl)amino)-4-(methylsulfonyl)butanoic acid

Structural Information

Molecular Formula
C10H19NO6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C10H19NO6S/c1-10(2,3)17-9(14)11-7(8(12)13)5-6-18(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey
CPGDRHNBSOQFMF-ZETCQYMHSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

281.09332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10060 160.9
[M+Na]+ 304.08254 165.3
[M-H]- 280.08604 159.4
[M+NH4]+ 299.12714 175.9
[M+K]+ 320.05648 165.0
[M+H-H2O]+ 264.09058 155.8
[M+HCOO]- 326.09152 173.5
[M+CH3COO]- 340.10717 195.4
[M+Na-2H]- 302.06799 162.0
[M]+ 281.09277 165.6
[M]- 281.09387 165.6
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

patents stripe