CID 508282

Benzamide, n-[(1s,2r)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-4-[(methylsulfonyl)methyl]-

Structural Information

Molecular Formula
C30H38N2O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)CS(=O)(=O)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H38N2O7S2/c1-22(2)19-32(41(37,38)27-16-14-26(39-3)15-17-27)20-29(33)28(18-23-8-6-5-7-9-23)31-30(34)25-12-10-24(11-13-25)21-40(4,35)36/h5-17,22,28-29,33H,18-21H2,1-4H3,(H,31,34)/t28-,29+/m0/s1
InChIKey
QRAQBZKGQBBSDO-URLMMPGGSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-(methylsulfonylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.21204 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.21932 238.8
[M+Na]+ 625.20126 237.0
[M-H]- 601.20476 244.9
[M+NH4]+ 620.24586 239.2
[M+K]+ 641.17520 233.7
[M+H-H2O]+ 585.20930 228.3
[M+HCOO]- 647.21024 244.3
[M+CH3COO]- 661.22589 259.5
[M+Na-2H]- 623.18671 238.7
[M]+ 602.21149 244.7
[M]- 602.21259 244.7
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.