CID 462826

185567-07-1

Structural Information

Molecular Formula
C44H55N7O7S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=NC=CS3)N(C)C(=O)[C@H](CC4=CC=CC5=CC=CC=C54)NC(=O)CN6CCOCC6)O
InChI
InChI=1S/C44H55N7O7S2/c1-44(2,3)48-41(55)36-27-59-28-51(36)43(57)39(53)33(23-29-11-6-5-7-12-29)47-40(54)35(25-38-45-17-22-60-38)49(4)42(56)34(46-37(52)26-50-18-20-58-21-19-50)24-31-15-10-14-30-13-8-9-16-32(30)31/h5-17,22,33-36,39,53H,18-21,23-28H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)/t33-,34-,35-,36-,39-/m0/s1
InChIKey
PFBKRMMMRPPDOA-CPOSEVCPSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[methyl-[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1,3-thiazol-2-yl)propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.3604 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.36768 271.7
[M+Na]+ 880.34962 279.7
[M-H]- 856.35312 275.8
[M+NH4]+ 875.39422 277.3
[M+K]+ 896.32356 273.5
[M+H-H2O]+ 840.35766 251.2
[M+HCOO]- 902.35860 277.8
[M+CH3COO]- 916.37425 280.3
[M+Na-2H]- 878.33507 291.4
[M]+ 857.35985 320.9
[M]- 857.36095 320.9
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.