CID 5279196

Bdbm9164

Structural Information

Molecular Formula
C28H40N2O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OC2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C28H40N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25-26,31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
InChIKey
JTEJMFKHUDDIBU-IZZNHLLZSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

548.2556 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26288 226.1
[M+Na]+ 571.24482 222.5
[M-H]- 547.24832 232.4
[M+NH4]+ 566.28942 228.8
[M+K]+ 587.21876 222.1
[M+H-H2O]+ 531.25286 216.1
[M+HCOO]- 593.25380 234.5
[M+CH3COO]- 607.26945 250.0
[M+Na-2H]- 569.23027 225.7
[M]+ 548.25505 228.5
[M]- 548.25615 228.5
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.