CID 2761683

190190-47-7

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CS1)CC(=O)O
InChI
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKey
USQYZXFFROGLRS-SECBINFHSA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.1035 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.110776 169.0
[M+Na]+ 308.092718 173.2
[M-H]- 284.096224 170.8
[M+NH4]+ 303.137323 185.7
[M+K]+ 324.066658 171.5
[M+H-H2O]+ 268.100760 163.0
[M+HCOO]- 330.101701 183.7
[M+CH3COO]- 344.117351 196.7
[M+Na-2H]- 306.078166 167.5
[M]+ 285.10295142 172.3
[M]- 285.10404858 172.3
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