CID 461199

173091-94-6

Structural Information

Molecular Formula
C44H51N3O8
SMILES
CC(C)C[C@@]1(C(=O)C(=CN1)[C@@H](CC2=CC=CC=C2)C(=O)OC)C3=CN[C@@](C3=O)(CC4=CC=CC=C4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)O[C@H]6CCOC6)O
InChI
InChI=1S/C44H51N3O8/c1-29(2)23-44(39(49)35(26-46-44)34(41(51)53-3)21-30-13-7-4-8-14-30)36-27-45-43(40(36)50,24-32-17-11-6-12-18-32)25-38(48)37(22-31-15-9-5-10-16-31)47-42(52)55-33-19-20-54-28-33/h4-18,26-27,29,33-34,37-38,45-46,48H,19-25,28H2,1-3H3,(H,47,52)/t33-,34+,37-,38-,43-,44-/m0/s1
InChIKey
DDCHQWDCCSZNBL-ZWZNEORPSA-N
Compound name
methyl (2R)-2-[(5S)-5-[(5S)-5-benzyl-5-[(2S,3S)-2-hydroxy-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutyl]-4-oxo-1H-pyrrol-3-yl]-5-(2-methylpropyl)-4-oxo-1H-pyrrol-3-yl]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.3676 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.37488 264.9
[M+Na]+ 772.35682 258.5
[M-H]- 748.36032 276.6
[M+NH4]+ 767.40142 261.4
[M+K]+ 788.33076 258.3
[M+H-H2O]+ 732.36486 256.0
[M+HCOO]- 794.36580 270.1
[M+CH3COO]- 808.38145 278.5
[M+Na-2H]- 770.34227 252.4
[M]+ 749.36705 263.4
[M]- 749.36815 263.4
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.