CID 5480317

153239-99-7

Structural Information

Molecular Formula
C43H52N4O6
SMILES
CC(C)C[C@@]1(C(=O)C(=CN1)[C@@H](CC2=CC=CC=C2)C(=O)N)C3=CN[C@@](C3=O)(CC4=CC=CC=C4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C43H52N4O6/c1-28(2)23-43(37(49)33(26-46-43)32(39(44)51)21-29-15-9-6-10-16-29)34-27-45-42(38(34)50,24-31-19-13-8-14-20-31)25-36(48)35(22-30-17-11-7-12-18-30)47-40(52)53-41(3,4)5/h6-20,26-28,32,35-36,45-46,48H,21-25H2,1-5H3,(H2,44,51)(H,47,52)/t32-,35+,36+,42+,43+/m1/s1
InChIKey
CKYACXOOSKITEJ-SRGBXEJSSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[(2S)-4-[(2S)-4-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

720.3887 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.39598 264.9
[M+Na]+ 743.37792 259.9
[M-H]- 719.38142 272.5
[M+NH4]+ 738.42252 262.4
[M+K]+ 759.35186 257.5
[M+H-H2O]+ 703.38596 255.6
[M+HCOO]- 765.38690 270.7
[M+CH3COO]- 779.40255 279.9
[M+Na-2H]- 741.36337 256.1
[M]+ 720.38815 262.2
[M]- 720.38925 262.2
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.