CID 484203

Schembl7296128

Structural Information

Molecular Formula
C44H54N6O7
SMILES
CC(C)(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)C)NC(=O)OCC4=CN=CC=C4)NC(=O)OCC5=CN=CC=C5
InChI
InChI=1S/C44H54N6O7/c1-43(2,3)37(49-41(53)55-27-31-19-13-21-45-25-31)39(51)47-33(23-29-15-9-7-10-16-29)35-36(57-35)34(24-30-17-11-8-12-18-30)48-40(52)38(44(4,5)6)50-42(54)56-28-32-20-14-22-46-26-32/h7-22,25-26,33-38H,23-24,27-28H2,1-6H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t33-,34-,35-,36+,37+,38+/m0/s1
InChIKey
OXZZLMFJJVLRLQ-YAQJXRFXSA-N
Compound name
pyridin-3-ylmethyl N-[(2S)-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

778.4054 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.41268 261.1
[M+Na]+ 801.39462 254.1
[M-H]- 777.39812 271.1
[M+NH4]+ 796.43922 245.6
[M+K]+ 817.36856 254.9
[M+H-H2O]+ 761.40266 250.0
[M+HCOO]- 823.40360 271.1
[M+CH3COO]- 837.41925 297.2
[M+Na-2H]- 799.38007 280.7
[M]+ 778.40485 265.8
[M]- 778.40595 265.8
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.