CID 472449

(2s)-n-{(1s,2r)-3-[(benzo[c]1,2,5-oxadiazol-4-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-benzylpropyl}-3-methyl-2-[(3-pyridylmethoxy)carbonylamino]butanamide

Structural Information

Molecular Formula
C32H40N6O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC=CC4=NON=C43
InChI
InChI=1S/C32H40N6O7S/c1-21(2)18-38(46(42,43)28-14-8-13-25-30(28)37-45-36-25)19-27(39)26(16-23-10-6-5-7-11-23)34-31(40)29(22(3)4)35-32(41)44-20-24-12-9-15-33-17-24/h5-15,17,21-22,26-27,29,39H,16,18-20H2,1-4H3,(H,34,40)(H,35,41)/t26-,27+,29-/m0/s1
InChIKey
JWQQXCDGEBAQBI-GKRYNVPLSA-N
Compound name
pyridin-3-ylmethyl N-[(2S)-1-[[(2S,3R)-4-[2,1,3-benzoxadiazol-4-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.26794 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.27522 246.1
[M+Na]+ 675.25716 243.0
[M-H]- 651.26066 252.4
[M+NH4]+ 670.30176 241.5
[M+K]+ 691.23110 244.1
[M+H-H2O]+ 635.26520 235.6
[M+HCOO]- 697.26614 253.6
[M+CH3COO]- 711.28179 272.6
[M+Na-2H]- 673.24261 246.4
[M]+ 652.26739 253.6
[M]- 652.26849 253.6
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.