CID 480414

Schembl12709923

Structural Information

Molecular Formula
C29H42N2O7S
SMILES
CC(CCC=O)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C29H42N2O7S/c1-22(10-9-19-32)17-18-31(39(35,36)25-15-13-24(37-5)14-16-25)21-27(33)26(20-23-11-7-6-8-12-23)30-28(34)38-29(2,3)4/h6-8,11-16,19,22,26-27,33H,9-10,17-18,20-21H2,1-5H3,(H,30,34)/t22?,26-,27+/m0/s1
InChIKey
LKACLOKSQCBRKO-NYRYZVAPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methyl-6-oxohexyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

562.2713 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.27858 235.3
[M+Na]+ 585.26052 232.9
[M-H]- 561.26402 239.2
[M+NH4]+ 580.30512 238.0
[M+K]+ 601.23446 231.9
[M+H-H2O]+ 545.26856 225.4
[M+HCOO]- 607.26950 245.3
[M+CH3COO]- 621.28515 255.3
[M+Na-2H]- 583.24597 232.9
[M]+ 562.27075 243.3
[M]- 562.27185 243.3
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