CID 475418

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

Structural Information

Molecular Formula
C35H59N5O6
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)OCC2=CC=CC=C2)O
InChI
InChI=1S/C35H59N5O6/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/h8,11-12,16-17,24-26,28-31,41H,5-7,9-10,13-15,18-23,36H2,1-4H3,(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t25-,28+,29+,30+,31+/m1/s1
InChIKey
UEOCSSSFPNXJIA-XPTOATBXSA-N
Compound name
benzyl N-[(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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.44653 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.45381 259.9
[M+Na]+ 668.43575 260.3
[M-H]- 644.43925 253.9
[M+NH4]+ 663.48035 251.6
[M+K]+ 684.40969 249.5
[M+H-H2O]+ 628.44379 249.1
[M+HCOO]- 690.44473 231.8
[M+CH3COO]- 704.46038 282.7
[M+Na-2H]- 666.42120 246.1
[M]+ 645.44598 230.5
[M]- 645.44708 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.