CID 43783

Brn 1995091

Structural Information

Molecular Formula
C14H26N2O4S
SMILES
CC(C)CN(CC(C)C)C(=O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C14H26N2O4S/c1-9(2)6-16(7-10(3)4)14(20)21-8-12(13(18)19)15-11(5)17/h9-10,12H,6-8H2,1-5H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKey
YXGATBQUFZVIOF-LBPRGKRZSA-N
Compound name
(2R)-2-acetamido-3-[bis(2-methylpropyl)carbamoylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.16132 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16860 179.3
[M+Na]+ 341.15054 180.0
[M-H]- 317.15404 178.2
[M+NH4]+ 336.19514 192.8
[M+K]+ 357.12448 180.3
[M+H-H2O]+ 301.15858 172.2
[M+HCOO]- 363.15952 191.1
[M+CH3COO]- 377.17517 214.4
[M+Na-2H]- 339.13599 172.2
[M]+ 318.16077 182.8
[M]- 318.16187 182.8
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.