CID 508285

Schembl11988962

Structural Information

Molecular Formula
C30H36N2O5S
SMILES
C1CCC(CC1)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C30H36N2O5S/c33-29(22-32(26-17-9-3-10-18-26)38(35,36)27-19-11-4-12-20-27)28(21-24-13-5-1-6-14-24)31-30(34)37-23-25-15-7-2-8-16-25/h1-2,4-8,11-16,19-20,26,28-29,33H,3,9-10,17-18,21-23H2,(H,31,34)/t28-,29+/m0/s1
InChIKey
BOLQJABINGEBHD-URLMMPGGSA-N
Compound name
benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

536.2345 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.24178 223.7
[M+Na]+ 559.22372 219.9
[M-H]- 535.22722 232.4
[M+NH4]+ 554.26832 226.0
[M+K]+ 575.19766 216.4
[M+H-H2O]+ 519.23176 212.3
[M+HCOO]- 581.23270 233.8
[M+CH3COO]- 595.24835 246.5
[M+Na-2H]- 557.20917 223.3
[M]+ 536.23395 221.2
[M]- 536.23505 221.2
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.