CID 213698

Brn 3993384

Structural Information

Molecular Formula
C14H17NO5S2
SMILES
CC(=O)N[C@H](C(=O)O)C(C)(C)SSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C14H17NO5S2/c1-8(16)15-11(13(19)20)14(2,3)22-21-10-7-5-4-6-9(10)12(17)18/h4-7,11H,1-3H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m1/s1
InChIKey
HGUGGLQXBRPLNG-LLVKDONJSA-N
Compound name
2-[[(1R)-1-acetamido-1-carboxy-2-methylpropan-2-yl]disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0548 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06208 175.8
[M+Na]+ 366.04402 178.5
[M-H]- 342.04752 175.1
[M+NH4]+ 361.08862 187.0
[M+K]+ 382.01796 174.3
[M+H-H2O]+ 326.05206 169.1
[M+HCOO]- 388.05300 181.2
[M+CH3COO]- 402.06865 206.7
[M+Na-2H]- 364.02947 173.5
[M]+ 343.05425 178.0
[M]- 343.05535 178.0
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.