CID 11181465

N-[(1s)-1-[[(1s)-1-benzyl-2-[[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]-5-methyl-isoxazole-3-carboxamide

Structural Information

Molecular Formula
C34H35ClN6O7
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C34H35ClN6O7/c1-20(2)30(39-33(44)29-16-21(3)48-40-29)34(45)38-28(18-23-12-8-5-9-13-23)32(43)37-27(17-22-10-6-4-7-11-22)31(42)36-26-15-14-24(41(46)47)19-25(26)35/h4-16,19-20,27-28,30H,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,45)(H,39,44)/t27-,28-,30-/m0/s1
InChIKey
SHBMVTFCFMSMCY-XEVVZDEMSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.2256 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.23288 256.7
[M+Na]+ 697.21482 250.5
[M-H]- 673.21832 266.9
[M+NH4]+ 692.25942 251.5
[M+K]+ 713.18876 246.5
[M+H-H2O]+ 657.22286 249.4
[M+HCOO]- 719.22380 269.2
[M+CH3COO]- 733.23945 273.8
[M+Na-2H]- 695.20027 253.4
[M]+ 674.22505 257.8
[M]- 674.22615 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.