CID 508331

2-amino-n-[(1s,2r)-3-[benzenesulfonyl(isopentyl)amino]-1-benzyl-2-hydroxy-propyl]-3,3-dimethyl-butanamide

Structural Information

Molecular Formula
C27H41N3O4S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)N)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C27H41N3O4S/c1-20(2)16-17-30(35(33,34)22-14-10-7-11-15-22)19-24(31)23(18-21-12-8-6-9-13-21)29-26(32)25(28)27(3,4)5/h6-15,20,23-25,31H,16-19,28H2,1-5H3,(H,29,32)/t23-,24+,25?/m0/s1
InChIKey
YZFMMKSRMJIELX-ZXABPTRBSA-N
Compound name
2-amino-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.28177 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.28905 221.8
[M+Na]+ 526.27099 218.9
[M-H]- 502.27449 225.2
[M+NH4]+ 521.31559 226.4
[M+K]+ 542.24493 216.9
[M+H-H2O]+ 486.27903 212.5
[M+HCOO]- 548.27997 231.1
[M+CH3COO]- 562.29562 249.1
[M+Na-2H]- 524.25644 218.5
[M]+ 503.28122 223.1
[M]- 503.28232 223.1
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.