CID 16077039

Acetamide, n-[(1s,2r)-3-[[[4-(1-ethoxycarbonylmethyl-5-pyrazolyl)phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-(2,6-dimethylphenoxy)-

Structural Information

Molecular Formula
C37H46N4O7S
SMILES
CCOC(=O)CN1C(=CC=N1)C2=CC=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O)CC(C)C
InChI
InChI=1S/C37H46N4O7S/c1-6-47-36(44)24-41-33(19-20-38-41)30-15-17-31(18-16-30)49(45,46)40(22-26(2)3)23-34(42)32(21-29-13-8-7-9-14-29)39-35(43)25-48-37-27(4)11-10-12-28(37)5/h7-20,26,32,34,42H,6,21-25H2,1-5H3,(H,39,43)/t32-,34+/m0/s1
InChIKey
RNZMZAGSUGIZJZ-UZNNEEJFSA-N
Compound name
ethyl 2-[5-[4-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]pyrazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.3087 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.31598 262.4
[M+Na]+ 713.29792 259.6
[M-H]- 689.30142 271.0
[M+NH4]+ 708.34252 258.3
[M+K]+ 729.27186 257.9
[M+H-H2O]+ 673.30596 250.6
[M+HCOO]- 735.30690 271.0
[M+CH3COO]- 749.32255 279.4
[M+Na-2H]- 711.28337 256.5
[M]+ 690.30815 270.5
[M]- 690.30925 270.5
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.