CID 12932263

58651-76-6

Structural Information

Molecular Formula
C17H23N3O7S
SMILES
CC(=O)NCSC[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H23N3O7S/c1-11(21)18-10-28-9-14(19-16(23)27-17(2,3)4)15(22)26-13-7-5-12(6-8-13)20(24)25/h5-8,14H,9-10H2,1-4H3,(H,18,21)(H,19,23)/t14-/m0/s1
InChIKey
YMMVJNPHWLDKCQ-AWEZNQCLSA-N
Compound name
(4-nitrophenyl) (2R)-3-(acetamidomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

413.12567 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13295 192.9
[M+Na]+ 436.11489 193.2
[M-H]- 412.11839 195.1
[M+NH4]+ 431.15949 213.4
[M+K]+ 452.08883 188.3
[M+H-H2O]+ 396.12293 189.1
[M+HCOO]- 458.12387 214.3
[M+CH3COO]- 472.13952 218.5
[M+Na-2H]- 434.10034 194.6
[M]+ 413.12512 195.8
[M]- 413.12622 195.8
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

patents stripe