CID 155802381

Dtxsid401047792

Structural Information

Molecular Formula
C37H47N5O5S
SMILES
CC(C)[C@H](C1=NC(=CS1)C(=O)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(C)(C)C=C
InChI
InChI=1S/C37H47N5O5S/c1-7-37(4,5)41-27(21-25-15-10-8-11-16-25)32(43)38-28(22-26-17-12-9-13-18-26)35(45)42-20-14-19-30(42)33(44)40-31(24(2)3)34-39-29(23-48-34)36(46)47-6/h7-13,15-18,23-24,27-28,30-31,41H,1,14,19-22H2,2-6H3,(H,38,43)(H,40,44)/t27-,28-,30-,31+/m0/s1
InChIKey
VQKFDOYHMWYHTG-UOPKXQBNSA-N
Compound name
methyl 2-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.3298 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.33708 258.6
[M+Na]+ 696.31902 252.1
[M-H]- 672.32252 266.8
[M+NH4]+ 691.36362 256.7
[M+K]+ 712.29296 250.8
[M+H-H2O]+ 656.32706 249.2
[M+HCOO]- 718.32800 264.8
[M+CH3COO]- 732.34365 277.9
[M+Na-2H]- 694.30447 249.1
[M]+ 673.32925 259.8
[M]- 673.33035 259.8
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.