CID 475443

(2r,4s,5s)-5-(n^.alpha.-tert-propionic acid carbonyl-l-ornithyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoic acid n-butylamide acetate

Structural Information

Molecular Formula
C31H57N5O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C31H57N5O7/c1-5-6-17-33-29(41)21(4)18-25(37)24(19-22-11-8-7-9-12-22)35-31(43)28(20(2)3)36-30(42)23(13-10-16-32)34-26(38)14-15-27(39)40/h20-25,28,37H,5-19,32H2,1-4H3,(H,33,41)(H,34,38)(H,35,43)(H,36,42)(H,39,40)/t21-,23+,24+,25+,28+/m1/s1
InChIKey
RVPGFENWCMBXPX-OEKXEMMHSA-N
Compound name
4-[[(2S)-5-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-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.4258 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.43308 236.9
[M+Na]+ 634.41502 251.6
[M-H]- 610.41852 249.7
[M+NH4]+ 629.45962 245.3
[M+K]+ 650.38896 246.7
[M+H-H2O]+ 594.42306 237.3
[M+HCOO]- 656.42400 218.2
[M+CH3COO]- 670.43965 276.5
[M+Na-2H]- 632.40047 227.9
[M]+ 611.42525 223.6
[M]- 611.42635 223.6
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.