CID 508268

Benzyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isopentyl-(2-nitrophenyl)sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C29H35N3O7S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C29H35N3O7S/c1-22(2)17-18-31(40(37,38)28-16-10-9-15-26(28)32(35)36)20-27(33)25(19-23-11-5-3-6-12-23)30-29(34)39-21-24-13-7-4-8-14-24/h3-16,22,25,27,33H,17-21H2,1-2H3,(H,30,34)/t25-,27+/m0/s1
InChIKey
JWAGSXWLUMFRPJ-AHKZPQOWSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(2-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.21954 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.22682 231.7
[M+Na]+ 592.20876 227.3
[M-H]- 568.21226 238.3
[M+NH4]+ 587.25336 232.0
[M+K]+ 608.18270 221.1
[M+H-H2O]+ 552.21680 224.5
[M+HCOO]- 614.21774 244.5
[M+CH3COO]- 628.23339 248.3
[M+Na-2H]- 590.19421 232.9
[M]+ 569.21899 232.9
[M]- 569.22009 232.9
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.