CID 155291148

1370348-26-7

Structural Information

Molecular Formula
C19H29NO6S2
SMILES
CC(=O)SC[C@H](CCS(=O)(=O)OCC(C)(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C19H29NO6S2/c1-15(21)27-13-17(10-11-28(23,24)26-14-19(2,3)4)20-18(22)25-12-16-8-6-5-7-9-16/h5-9,17H,10-14H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKey
FPKBNAGKSYFXTF-KRWDZBQOSA-N
Compound name
S-[(2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(phenylmethoxycarbonylamino)butyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.14362 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15090 202.3
[M+Na]+ 454.13284 203.8
[M-H]- 430.13634 203.4
[M+NH4]+ 449.17744 211.5
[M+K]+ 470.10678 200.3
[M+H-H2O]+ 414.14088 194.3
[M+HCOO]- 476.14182 209.4
[M+CH3COO]- 490.15747 223.3
[M+Na-2H]- 452.11829 201.7
[M]+ 431.14307 210.0
[M]- 431.14417 210.0
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.