CID 508308

Schembl11988973

Structural Information

Molecular Formula
C28H34N2O5S2
SMILES
CSCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C28H34N2O5S2/c1-36-19-11-18-30(37(33,34)25-16-9-4-10-17-25)21-27(31)26(20-23-12-5-2-6-13-23)29-28(32)35-22-24-14-7-3-8-15-24/h2-10,12-17,26-27,31H,11,18-22H2,1H3,(H,29,32)/t26-,27+/m0/s1
InChIKey
GOHNIXXIBVDJGN-RRPNLBNLSA-N
Compound name
benzyl N-[(2S,3R)-4-[benzenesulfonyl(3-methylsulfanylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

542.1909 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.19818 227.3
[M+Na]+ 565.18012 225.9
[M-H]- 541.18362 233.3
[M+NH4]+ 560.22472 230.5
[M+K]+ 581.15406 220.5
[M+H-H2O]+ 525.18816 216.6
[M+HCOO]- 587.18910 235.6
[M+CH3COO]- 601.20475 246.5
[M+Na-2H]- 563.16557 227.4
[M]+ 542.19035 231.5
[M]- 542.19145 231.5
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.