CID 508280

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

Structural Information

Molecular Formula
C29H36N2O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H36N2O7S2/c1-21(2)19-31(40(36,37)26-16-12-24(38-3)13-17-26)20-28(32)27(18-22-8-6-5-7-9-22)30-29(33)23-10-14-25(15-11-23)39(4,34)35/h5-17,21,27-28,32H,18-20H2,1-4H3,(H,30,33)/t27-,28+/m0/s1
InChIKey
MEZBCLVTZWQXOH-WUFINQPMSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methylsulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1964 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.20368 234.9
[M+Na]+ 611.18562 233.6
[M-H]- 587.18912 241.3
[M+NH4]+ 606.23022 236.0
[M+K]+ 627.15956 230.5
[M+H-H2O]+ 571.19366 224.6
[M+HCOO]- 633.19460 240.8
[M+CH3COO]- 647.21025 256.8
[M+Na-2H]- 609.17107 235.2
[M]+ 588.19585 240.5
[M]- 588.19695 240.5
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.