CID 475438

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-phenylalanyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C36H60N4O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H60N4O6/c1-8-9-20-37-32(42)25(4)21-30(41)28(22-26-16-12-10-13-17-26)38-34(44)31(24(2)3)40-33(43)29(23-27-18-14-11-15-19-27)39-35(45)46-36(5,6)7/h11,14-15,18-19,24-26,28-31,41H,8-10,12-13,16-17,20-23H2,1-7H3,(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t25-,28+,29+,30+,31+/m1/s1
InChIKey
LFERVXGTQWJWBU-XPTOATBXSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.4513 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.45858 239.7
[M+Na]+ 667.44052 256.1
[M-H]- 643.44402 251.4
[M+NH4]+ 662.48512 251.9
[M+K]+ 683.41446 249.3
[M+H-H2O]+ 627.44856 249.1
[M+HCOO]- 689.44950 231.9
[M+CH3COO]- 703.46515 280.1
[M+Na-2H]- 665.42597 246.2
[M]+ 644.45075 232.2
[M]- 644.45185 232.2
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.