CID 5276478

Schembl11988986

Structural Information

Molecular Formula
C29H35N3O7S
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C29H35N3O7S/c1-20(2)18-31(40(37,38)24-15-13-23(39-4)14-16-24)19-28(33)26(17-22-9-6-5-7-10-22)30-29(34)25-11-8-12-27(21(25)3)32(35)36/h5-16,20,26,28,33H,17-19H2,1-4H3,(H,30,34)/t26-,28+/m0/s1
InChIKey
LUYSZMPAZWYKEK-XTEPFMGCSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

569.21954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.22682 231.8
[M+Na]+ 592.20876 228.9
[M-H]- 568.21226 239.1
[M+NH4]+ 587.25336 232.6
[M+K]+ 608.18270 223.0
[M+H-H2O]+ 552.21680 224.9
[M+HCOO]- 614.21774 244.5
[M+CH3COO]- 628.23339 251.6
[M+Na-2H]- 590.19421 231.9
[M]+ 569.21899 234.0
[M]- 569.22009 234.0
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