CID 25011727

(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C16H30N2O5S
SMILES
CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
InChIKey
KVQSHCZSRKQWCB-LBPRGKRZSA-N
Compound name
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.18753 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19481 188.3
[M+Na]+ 385.17675 188.9
[M-H]- 361.18025 185.5
[M+NH4]+ 380.22135 200.5
[M+K]+ 401.15069 188.0
[M+H-H2O]+ 345.18479 181.8
[M+HCOO]- 407.18573 200.7
[M+CH3COO]- 421.20138 217.2
[M+Na-2H]- 383.16220 185.9
[M]+ 362.18698 192.7
[M]- 362.18808 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe