CID 484216

Schembl7306135

Structural Information

Molecular Formula
C46H60N8O5
SMILES
CC[C@@H](C(=O)N[C@@H](CCCC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CCCC3=CC=CC=C3)NC(=O)[C@H](CC)NC(=O)N(C)CC4=CC=CC=N4)NC(=O)N(C)CC5=CC=CC=N5
InChI
InChI=1S/C46H60N8O5/c1-5-37(51-45(57)53(3)31-35-25-13-15-29-47-35)43(55)49-39(27-17-23-33-19-9-7-10-20-33)41-42(59-41)40(28-18-24-34-21-11-8-12-22-34)50-44(56)38(6-2)52-46(58)54(4)32-36-26-14-16-30-48-36/h7-16,19-22,25-26,29-30,37-42H,5-6,17-18,23-24,27-28,31-32H2,1-4H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t37-,38-,39-,40-,41-,42+/m0/s1
InChIKey
YYDKKWHONJYBMA-KHWKWQIFSA-N
Compound name
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N-[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]oxiran-2-yl]-4-phenylbutyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

804.4687 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.47598 272.7
[M+Na]+ 827.45792 263.7
[M-H]- 803.46142 284.0
[M+NH4]+ 822.50252 256.8
[M+K]+ 843.43186 263.7
[M+H-H2O]+ 787.46596 259.9
[M+HCOO]- 849.46690 287.7
[M+CH3COO]- 863.48255 312.3
[M+Na-2H]- 825.44337 303.6
[M]+ 804.46815 277.6
[M]- 804.46925 277.6
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.