CID 475436

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

Structural Information

Molecular Formula
C31H58N4O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H58N4O7/c1-9-10-16-32-27(38)20(4)17-24(37)23(18-22-14-12-11-13-15-22)33-28(39)25(19(2)3)34-29(40)26(21(5)36)35-30(41)42-31(6,7)8/h19-26,36-37H,9-18H2,1-8H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t20-,21-,23+,24+,25+,26+/m1/s1
InChIKey
DGUPREAKYHXHRO-HKODNXKKSA-N
Compound name
tert-butyl N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.43054 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.43782 234.7
[M+Na]+ 621.41976 248.0
[M-H]- 597.42326 248.1
[M+NH4]+ 616.46436 246.4
[M+K]+ 637.39370 245.9
[M+H-H2O]+ 581.42780 234.8
[M+HCOO]- 643.42874 219.0
[M+CH3COO]- 657.44439 271.0
[M+Na-2H]- 619.40521 226.1
[M]+ 598.42999 226.3
[M]- 598.43109 226.3
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.