CID 484196

Schembl7306035

Structural Information

Molecular Formula
C46H60N8O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)N(C)CCC4=CC=CC=N4)NC(=O)N(C)CCC5=CC=CC=N5
InChI
InChI=1S/C46H60N8O5/c1-31(2)39(51-45(57)53(5)27-23-35-21-13-15-25-47-35)43(55)49-37(29-33-17-9-7-10-18-33)41-42(59-41)38(30-34-19-11-8-12-20-34)50-44(56)40(32(3)4)52-46(58)54(6)28-24-36-22-14-16-26-48-36/h7-22,25-26,31-32,37-42H,23-24,27-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t37-,38-,39-,40-,41-,42+/m0/s1
InChIKey
OWEPLEWQJQTRFN-KHWKWQIFSA-N
Compound name
(2S)-3-methyl-N-[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

804.4687 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.47598 270.3
[M+Na]+ 827.45792 260.8
[M-H]- 803.46142 281.7
[M+NH4]+ 822.50252 254.4
[M+K]+ 843.43186 262.4
[M+H-H2O]+ 787.46596 258.4
[M+HCOO]- 849.46690 283.6
[M+CH3COO]- 863.48255 313.6
[M+Na-2H]- 825.44337 306.1
[M]+ 804.46815 322.8
[M]- 804.46925 322.8
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.