CID 5742842

Benzyl n-[(1s)-3-[[3-(dimethylamino)-3-oxo-propyl]-methylsulfonyl-amino]-1-methyl-2-oxo-propyl]carbamate

Structural Information

Molecular Formula
C18H27N3O6S
SMILES
C[C@@H](C(=O)CN(CCC(=O)N(C)C)S(=O)(=O)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C18H27N3O6S/c1-14(19-18(24)27-13-15-8-6-5-7-9-15)16(22)12-21(28(4,25)26)11-10-17(23)20(2)3/h5-9,14H,10-13H2,1-4H3,(H,19,24)/t14-/m0/s1
InChIKey
XFWPOABDMSUQRJ-AWEZNQCLSA-N
Compound name
benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-methylsulfonylamino]-3-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.16205 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16933 196.6
[M+Na]+ 436.15127 197.3
[M-H]- 412.15477 201.3
[M+NH4]+ 431.19587 206.7
[M+K]+ 452.12521 198.3
[M+H-H2O]+ 396.15931 187.6
[M+HCOO]- 458.16025 213.2
[M+CH3COO]- 472.17590 233.7
[M+Na-2H]- 434.13672 195.1
[M]+ 413.16150 203.7
[M]- 413.16260 203.7
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

No patent data available for this compound.