CID 3064786

Mg 28228

Structural Information

Molecular Formula
C18H25NO4S2
SMILES
CC(C)OC(=O)[C@H](CCSC)NC(=O)CCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H25NO4S2/c1-13(2)23-17(21)15(9-11-24-3)19-16(20)10-12-25-18(22)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKey
HCNJHUGBMIOFKD-HNNXBMFYSA-N
Compound name
propan-2-yl (2S)-2-(3-benzoylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1225 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12978 191.3
[M+Na]+ 406.11172 192.4
[M-H]- 382.11522 192.5
[M+NH4]+ 401.15632 202.3
[M+K]+ 422.08566 188.5
[M+H-H2O]+ 366.11976 183.1
[M+HCOO]- 428.12070 198.7
[M+CH3COO]- 442.13635 218.7
[M+Na-2H]- 404.09717 186.1
[M]+ 383.12195 196.6
[M]- 383.12305 196.6
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

No patent data available for this compound.