CID 64922

Terlakiren

Structural Information

Molecular Formula
C31H48N4O7S
SMILES
CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3CCOCC3)O
InChI
InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
InChIKey
UZQBKCWYZBHBOW-YIPNQBBMSA-N
Compound name
propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1974
Patents

620.32434 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.33162 242.6
[M+Na]+ 643.31356 231.3
[M-H]- 619.31706 244.4
[M+NH4]+ 638.35816 237.7
[M+K]+ 659.28750 232.8
[M+H-H2O]+ 603.32160 232.2
[M+HCOO]- 665.32254 241.9
[M+CH3COO]- 679.33819 266.6
[M+Na-2H]- 641.29901 233.6
[M]+ 620.32379 237.7
[M]- 620.32489 237.7
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

patents stripe