CID 475423

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-phenylalanyl-l-asparaginyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C35H57N5O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H57N5O7/c1-6-7-18-37-31(43)23(2)19-29(41)26(20-24-14-10-8-11-15-24)38-33(45)28(22-30(36)42)39-32(44)27(21-25-16-12-9-13-17-25)40-34(46)47-35(3,4)5/h9,12-13,16-17,23-24,26-29,41H,6-8,10-11,14-15,18-22H2,1-5H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,44)(H,40,46)/t23-,26+,27+,28+,29+/m1/s1
InChIKey
RQYVUYJVHMJGTF-CABIFEKBSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.4258 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.43308 233.2
[M+Na]+ 682.41502 250.4
[M-H]- 658.41852 247.8
[M+NH4]+ 677.45962 244.3
[M+K]+ 698.38896 243.6
[M+H-H2O]+ 642.42306 234.2
[M+HCOO]- 704.42400 223.9
[M+CH3COO]- 718.43965 284.0
[M+Na-2H]- 680.40047 225.6
[M]+ 659.42525 222.8
[M]- 659.42635 222.8
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.