CID 471561

5-((2s)-2-{(2s)-5-amino-2-[(phenylmethoxy)carbonylamino]pentanoylamino}-3-methylbutanoylamino)(4s,5s,2r)-n-butyl-4-hydroxy-2-methyl-6-phenylhexanamide

Structural Information

Molecular Formula
C35H53N5O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C35H53N5O6/c1-5-6-20-37-32(42)25(4)21-30(41)29(22-26-14-9-7-10-15-26)38-34(44)31(24(2)3)40-33(43)28(18-13-19-36)39-35(45)46-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,41H,5-6,13,18-23,36H2,1-4H3,(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t25-,28+,29+,30+,31+/m1/s1
InChIKey
WJFKEDYFAMZWRH-XPTOATBXSA-N
Compound name
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.3996 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.40688 261.0
[M+Na]+ 662.38882 251.3
[M-H]- 638.39232 261.8
[M+NH4]+ 657.43342 244.3
[M+K]+ 678.36276 252.6
[M+H-H2O]+ 622.39686 249.4
[M+HCOO]- 684.39780 223.9
[M+CH3COO]- 698.41345 281.2
[M+Na-2H]- 660.37427 249.4
[M]+ 639.39905 260.0
[M]- 639.40015 260.0
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.