CID 475424

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

Structural Information

Molecular Formula
C32H59N5O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H59N5O7/c1-8-9-15-34-28(40)21(4)17-26(38)23(18-22-13-11-10-12-14-22)35-30(42)25(19-27(33)39)36-29(41)24(16-20(2)3)37-31(43)44-32(5,6)7/h20-26,38H,8-19H2,1-7H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)(H,37,43)/t21-,23+,24+,25+,26+/m1/s1
InChIKey
HEIPZWNWRQTPFJ-KAPZOZIZSA-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]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.44147 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.44875 233.6
[M+Na]+ 648.43069 249.1
[M-H]- 624.43419 249.3
[M+NH4]+ 643.47529 245.9
[M+K]+ 664.40463 245.8
[M+H-H2O]+ 608.43873 233.5
[M+HCOO]- 670.43967 217.4
[M+CH3COO]- 684.45532 280.0
[M+Na-2H]- 646.41614 225.9
[M]+ 625.44092 223.3
[M]- 625.44202 223.3
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.