CID 7009424

(s)-methyl 2-((tert-butoxycarbonyl)amino)-3-(tosyloxy)propanoate

Structural Information

Molecular Formula
C16H23NO7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H23NO7S/c1-11-6-8-12(9-7-11)25(20,21)23-10-13(14(18)22-5)17-15(19)24-16(2,3)4/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKey
VVBLIPVUGGNLGW-ZDUSSCGKSA-N
Compound name
methyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

373.11954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12682 183.5
[M+Na]+ 396.10876 187.7
[M-H]- 372.11226 186.6
[M+NH4]+ 391.15336 195.4
[M+K]+ 412.08270 187.5
[M+H-H2O]+ 356.11680 176.6
[M+HCOO]- 418.11774 197.6
[M+CH3COO]- 432.13339 214.1
[M+Na-2H]- 394.09421 185.0
[M]+ 373.11899 191.7
[M]- 373.12009 191.7
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