CID 475217

Chembl324710

Structural Information

Molecular Formula
C32H38ClN3O5
SMILES
CC1=C(C(=C(C=C1)O)C)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)[C@@H](C(=O)N4C[C@H](C[C@H]4C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C32H38ClN3O5/c1-18-10-13-26(37)19(2)27(18)30(40)34-24(15-20-11-12-21-8-6-7-9-22(21)14-20)28(38)31(41)36-17-23(33)16-25(36)29(39)35-32(3,4)5/h6-14,23-25,28,37-38H,15-17H2,1-5H3,(H,34,40)(H,35,39)/t23-,24-,25-,28-/m0/s1
InChIKey
NCENVHOUTHAELQ-MGDCHWCSSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-naphthalen-2-ylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

579.25 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.25728 239.1
[M+Na]+ 602.23922 240.2
[M-H]- 578.24272 245.2
[M+NH4]+ 597.28382 242.7
[M+K]+ 618.21316 235.9
[M+H-H2O]+ 562.24726 231.3
[M+HCOO]- 624.24820 244.5
[M+CH3COO]- 638.26385 259.5
[M+Na-2H]- 600.22467 231.9
[M]+ 579.24945 240.6
[M]- 579.25055 240.6
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.