CID 15693470

N-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]isoleucine amide

Structural Information

Molecular Formula
C30H43N3O5
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H43N3O5/c1-6-20(2)26(27(31)35)33-28(36)23(17-21-13-9-7-10-14-21)19-25(34)24(18-22-15-11-8-12-16-22)32-29(37)38-30(3,4)5/h7-16,20,23-26,34H,6,17-19H2,1-5H3,(H2,31,35)(H,32,37)(H,33,36)/t20-,23+,24-,25-,26-/m0/s1
InChIKey
LJBDZBPRKRUUJF-SSKCBDBQSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.32025 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.32753 232.0
[M+Na]+ 548.30947 227.0
[M-H]- 524.31297 234.0
[M+NH4]+ 543.35407 234.3
[M+K]+ 564.28341 226.7
[M+H-H2O]+ 508.31751 222.4
[M+HCOO]- 570.31845 244.0
[M+CH3COO]- 584.33410 254.6
[M+Na-2H]- 546.29492 224.3
[M]+ 525.31970 230.9
[M]- 525.32080 230.9
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.