CID 507501

(4s)-4-[[3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]benzoyl]amino]-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C35H44BrClN6O6S
SMILES
CC1=C(C(=NN1CC2=CC(=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCC3=CC=CC=C3Cl)C)Br
InChI
InChI=1S/C35H44BrClN6O6S/c1-20(2)16-28(35(49)41-29(19-50)33(47)38-15-14-24-9-5-6-11-26(24)37)40-34(48)27(12-13-30(44)45)39-32(46)25-10-7-8-23(17-25)18-43-22(4)31(36)21(3)42-43/h5-11,17,20,27-29,50H,12-16,18-19H2,1-4H3,(H,38,47)(H,39,46)(H,40,48)(H,41,49)(H,44,45)/t27-,28-,29-/m0/s1
InChIKey
VFNFTNNWWBLVRM-AWCRTANDSA-N
Compound name
(4S)-4-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.19147 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.19875 258.9
[M+Na]+ 813.18069 257.3
[M-H]- 789.18419 265.4
[M+NH4]+ 808.22529 256.1
[M+K]+ 829.15463 246.3
[M+H-H2O]+ 773.18873 254.3
[M+HCOO]- 835.18967 260.6
[M+CH3COO]- 849.20532 290.7
[M+Na-2H]- 811.16614 250.6
[M]+ 790.19092 282.8
[M]- 790.19202 282.8
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.