CID 16727981

Schembl7991311

Structural Information

Molecular Formula
C37H42N4O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)C4=CC5=C(O4)C(=CC=C5)OC)O)(C)C
InChI
InChI=1S/C37H42N4O7S/c1-22-12-9-10-15-26(22)20-38-35(45)32-37(3,4)49-21-41(32)36(46)30(42)27(18-24-13-7-6-8-14-24)40-33(43)23(2)39-34(44)29-19-25-16-11-17-28(47-5)31(25)48-29/h6-17,19,23,27,30,32,42H,18,20-21H2,1-5H3,(H,38,45)(H,39,44)(H,40,43)/t23-,27-,30-,32+/m0/s1
InChIKey
YPKFSXAHRLHSGX-NPBCKPOPSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-carbonyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

686.2774 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.28468 260.3
[M+Na]+ 709.26662 258.0
[M-H]- 685.27012 271.0
[M+NH4]+ 704.31122 260.6
[M+K]+ 725.24056 258.5
[M+H-H2O]+ 669.27466 252.7
[M+HCOO]- 731.27560 268.7
[M+CH3COO]- 745.29125 279.4
[M+Na-2H]- 707.25207 254.0
[M]+ 686.27685 266.1
[M]- 686.27795 266.1
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

patents stripe