CID 491702

Schembl6709717

Structural Information

Molecular Formula
C29H41N5O6
SMILES
CC(C)N(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=CC=CC=C2)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H41N5O6/c1-19(2)34(33-28(39)40-29(3,4)5)18-24(35)22(16-20-12-8-6-9-13-20)31-27(38)23(17-25(30)36)32-26(37)21-14-10-7-11-15-21/h6-15,19,22-24,35H,16-18H2,1-5H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)/t22-,23-,24-/m0/s1
InChIKey
APHQVMGBZBCJOS-HJOGWXRNSA-N
Compound name
tert-butyl N-[[(2S,3S)-3-[[(2S)-4-amino-2-benzamido-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

555.30566 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.31294 234.1
[M+Na]+ 578.29488 228.0
[M-H]- 554.29838 237.6
[M+NH4]+ 573.33948 235.0
[M+K]+ 594.26882 230.8
[M+H-H2O]+ 538.30292 223.7
[M+HCOO]- 600.30386 249.3
[M+CH3COO]- 614.31951 266.3
[M+Na-2H]- 576.28033 228.1
[M]+ 555.30511 233.0
[M]- 555.30621 233.0
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.