CID 468986

Chembl335391

Structural Information

Molecular Formula
C36H46N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C36H46N4O6/c1-23(2)31(38-30(41)22-46-29-19-11-16-25-15-9-10-17-26(25)29)34(44)37-27(21-24-13-7-6-8-14-24)32(42)35(45)40-20-12-18-28(40)33(43)39-36(3,4)5/h6-11,13-17,19,23,27-28,31-32,42H,12,18,20-22H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t27-,28-,31-,32-/m0/s1
InChIKey
NNQLVRVACLOQHS-KOUWNTBJSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

630.34174 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34902 247.6
[M+Na]+ 653.33096 240.9
[M-H]- 629.33446 252.7
[M+NH4]+ 648.37556 246.6
[M+K]+ 669.30490 240.9
[M+H-H2O]+ 613.33900 237.9
[M+HCOO]- 675.33994 255.9
[M+CH3COO]- 689.35559 272.7
[M+Na-2H]- 651.31641 240.8
[M]+ 630.34119 245.8
[M]- 630.34229 245.8
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.