CID 472698

Bdbm9271

Structural Information

Molecular Formula
C29H42N2O8S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H42N2O8S2/c1-20(2)18-31(41(36,37)24-13-11-23(38-5)12-14-24)19-26(32)25(17-22-9-7-6-8-10-22)30-29(33)39-27-15-16-40(34,35)28(27)21(3)4/h6-14,20-21,25-28,32H,15-19H2,1-5H3,(H,30,33)/t25-,26+,27+,28+/m0/s1
InChIKey
IKNWLZXHIFAHDB-KUXCXQDQSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.2383 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.24558 239.7
[M+Na]+ 633.22752 237.3
[M-H]- 609.23102 245.8
[M+NH4]+ 628.27212 243.9
[M+K]+ 649.20146 236.5
[M+H-H2O]+ 593.23556 232.6
[M+HCOO]- 655.23650 244.3
[M+CH3COO]- 669.25215 260.0
[M+Na-2H]- 631.21297 236.4
[M]+ 610.23775 246.5
[M]- 610.23885 246.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.