CID 6481905

(4s)-5-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-[[(3s,4s)-4-(tert-butoxycarbonylamino)-5-cyclohexyl-3-hydroxy-pentanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H46N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)O
InChI
InChI=1S/C30H46N4O8/c1-30(2,3)42-29(41)34-22(16-19-10-6-4-7-11-19)24(35)18-25(36)32-21(14-15-26(37)38)28(40)33-23(27(31)39)17-20-12-8-5-9-13-20/h5,8-9,12-13,19,21-24,35H,4,6-7,10-11,14-18H2,1-3H3,(H2,31,39)(H,32,36)(H,33,40)(H,34,41)(H,37,38)/t21-,22-,23-,24-/m0/s1
InChIKey
XZJPKCWYLVAYKO-ZJZGAYNASA-N
Compound name
(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.33154 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.33882 236.0
[M+Na]+ 613.32076 226.7
[M-H]- 589.32426 229.5
[M+NH4]+ 608.36536 225.6
[M+K]+ 629.29470 229.3
[M+H-H2O]+ 573.32880 226.9
[M+HCOO]- 635.32974 211.5
[M+CH3COO]- 649.34539 265.2
[M+Na-2H]- 611.30621 226.8
[M]+ 590.33099 230.6
[M]- 590.33209 230.6
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.