CID 475435

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

Structural Information

Molecular Formula
C33H63N5O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H63N5O6/c1-8-9-19-35-29(40)23(4)20-27(39)26(21-24-15-11-10-12-16-24)36-31(42)28(22(2)3)38-30(41)25(17-13-14-18-34)37-32(43)44-33(5,6)7/h22-28,39H,8-21,34H2,1-7H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t23-,25+,26+,27+,28+/m1/s1
InChIKey
FTVMZBKAVJVVRR-OFGRGEMESA-N
Compound name
tert-butyl N-[(2S)-6-amino-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-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.47784 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.48512 240.0
[M+Na]+ 648.46706 254.9
[M-H]- 624.47056 253.0
[M+NH4]+ 643.51166 249.8
[M+K]+ 664.44100 251.8
[M+H-H2O]+ 608.47510 239.1
[M+HCOO]- 670.47604 225.0
[M+CH3COO]- 684.49169 280.4
[M+Na-2H]- 646.45251 230.8
[M]+ 625.47729 229.1
[M]- 625.47839 229.1
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.