CID 12932263

Boc-cys(acm)-onp

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 189.3
[M+Na]+ 436.11489 194.0
[M+NH4]+ 431.15949 191.6
[M+K]+ 452.08883 213.4
[M-H]- 412.11839 188.4
[M+Na-2H]- 434.10034 190.1
[M]+ 413.12512 189.3
[M]- 413.12622 189.3
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