CID 16077021

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

Structural Information

Molecular Formula
C33H40N4O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)C4=CSC(=N4)N)O
InChI
InChI=1S/C33H40N4O5S2/c1-22(2)18-37(44(40,41)27-15-13-26(14-16-27)29-21-43-33(34)36-29)19-30(38)28(17-25-11-6-5-7-12-25)35-31(39)20-42-32-23(3)9-8-10-24(32)4/h5-16,21-22,28,30,38H,17-20H2,1-4H3,(H2,34,36)(H,35,39)/t28-,30+/m0/s1
InChIKey
QPTLVDKAARITKQ-MFMCTBQISA-N
Compound name
N-[(2S,3R)-4-[[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.244 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.25128 248.0
[M+Na]+ 659.23322 247.0
[M-H]- 635.23672 256.7
[M+NH4]+ 654.27782 247.8
[M+K]+ 675.20716 242.5
[M+H-H2O]+ 619.24126 237.8
[M+HCOO]- 681.24220 254.8
[M+CH3COO]- 695.25785 270.0
[M+Na-2H]- 657.21867 244.3
[M]+ 636.24345 252.6
[M]- 636.24455 252.6
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.