CID 10031695

(2r,4s,5s)-5-(n1-tert-butoxycarbonyl-l-threonyl-l-isoleucyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C32H60N4O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H60N4O7/c1-9-11-17-33-28(39)21(4)18-25(38)24(19-23-15-13-12-14-16-23)34-29(40)26(20(3)10-2)35-30(41)27(22(5)37)36-31(42)43-32(6,7)8/h20-27,37-38H,9-19H2,1-8H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t20-,21+,22+,24-,25-,26-,27-/m0/s1
InChIKey
AUXTWYODSDBHDP-HPJFAXBUSA-N
Compound name
tert-butyl N-[(2S,3R)-1-[[(2S,3S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.4462 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.45348 237.9
[M+Na]+ 635.43542 251.0
[M-H]- 611.43892 250.9
[M+NH4]+ 630.48002 249.5
[M+K]+ 651.40936 249.3
[M+H-H2O]+ 595.44346 237.9
[M+HCOO]- 657.44440 221.8
[M+CH3COO]- 671.46005 273.7
[M+Na-2H]- 633.42087 228.9
[M]+ 612.44565 229.5
[M]- 612.44675 229.5
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.