CID 516569

Schembl5967611

Structural Information

Molecular Formula
C19H26N2O4S2
SMILES
CC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C19H26N2O4S2/c1-13(22)21-15(12-27-18(25)19(2,3)4)16(23)20-10-11-26-17(24)14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKey
CTMVUCLUKVEIOT-HNNXBMFYSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-(2,2-dimethylpropanoylsulfanyl)propanoyl]amino]ethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

410.1334 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14068 198.3
[M+Na]+ 433.12262 198.6
[M-H]- 409.12612 199.3
[M+NH4]+ 428.16722 207.9
[M+K]+ 449.09656 194.5
[M+H-H2O]+ 393.13066 190.1
[M+HCOO]- 455.13160 205.1
[M+CH3COO]- 469.14725 224.8
[M+Na-2H]- 431.10807 194.7
[M]+ 410.13285 201.7
[M]- 410.13395 201.7
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