CID 480373

Schembl12709711

Structural Information

Molecular Formula
C29H43N3O8S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCOC(=O)N)S(=O)(=O)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C29H43N3O8S/c1-28(2,3)40-27(35)31-24(18-21-10-8-7-9-11-21)25(33)19-32(20-29(4,5)16-17-39-26(30)34)41(36,37)23-14-12-22(38-6)13-15-23/h7-15,24-25,33H,16-20H2,1-6H3,(H2,30,34)(H,31,35)/t24-,25+/m0/s1
InChIKey
XZVAAYZEZQVADJ-LOSJGSFVSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[(4-carbamoyloxy-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

593.2771 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.28438 237.5
[M+Na]+ 616.26632 234.0
[M-H]- 592.26982 240.8
[M+NH4]+ 611.31092 220.7
[M+K]+ 632.24026 234.9
[M+H-H2O]+ 576.27436 227.8
[M+HCOO]- 638.27530 246.6
[M+CH3COO]- 652.29095 262.1
[M+Na-2H]- 614.25177 237.6
[M]+ 593.27655 244.3
[M]- 593.27765 244.3
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