CID 475422

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

Structural Information

Molecular Formula
C28H51N5O7
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)OC(C)(C)C)O
InChI
InChI=1S/C28H51N5O7/c1-6-7-13-30-25(37)18(2)14-22(34)20(15-19-11-9-8-10-12-19)33-26(38)21(16-23(29)35)32-24(36)17-31-27(39)40-28(3,4)5/h18-22,34H,6-17H2,1-5H3,(H2,29,35)(H,30,37)(H,31,39)(H,32,36)(H,33,38)/t18-,20+,21+,22+/m1/s1
InChIKey
SFEYDNATAFJKSK-GBAJDQEWSA-N
Compound name
tert-butyl N-[2-[[(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]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.37885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.38613 225.9
[M+Na]+ 592.36807 241.2
[M-H]- 568.37157 240.5
[M+NH4]+ 587.41267 235.3
[M+K]+ 608.34201 235.0
[M+H-H2O]+ 552.37611 225.1
[M+HCOO]- 614.37705 215.8
[M+CH3COO]- 628.39270 267.5
[M+Na-2H]- 590.35352 218.0
[M]+ 569.37830 214.9
[M]- 569.37940 214.9
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.