CID 5279198

Bdbm9166

Structural Information

Molecular Formula
C29H42N2O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OCC2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-26(19-22-11-7-5-8-12-22)27(32)20-31(37-21-23-13-9-6-10-14-23)39(34,35)25-17-15-24(36-4)16-18-25/h5,7-8,11-12,15-18,23,26-27,32H,6,9-10,13-14,19-21H2,1-4H3,(H,30,33)/t26-,27+/m0/s1
InChIKey
WKMWOKUOGDUGMA-RRPNLBNLSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[cyclohexylmethoxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

562.2713 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.27858 230.2
[M+Na]+ 585.26052 226.1
[M-H]- 561.26402 236.2
[M+NH4]+ 580.30512 232.2
[M+K]+ 601.23446 225.6
[M+H-H2O]+ 545.26856 219.9
[M+HCOO]- 607.26950 238.2
[M+CH3COO]- 621.28515 252.8
[M+Na-2H]- 583.24597 229.4
[M]+ 562.27075 232.8
[M]- 562.27185 232.8
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.