CID 466607

Chembl69651

Structural Information

Molecular Formula
C30H43N3O5
SMILES
CC(C)(C)[C@@H](CC(=O)NC(C)(C)C)C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C30H43N3O5/c1-29(2,3)23(18-26(35)33-30(4,5)6)27(36)31-19-25(34)24(17-21-13-9-7-10-14-21)32-28(37)38-20-22-15-11-8-12-16-22/h7-16,23-25,34H,17-20H2,1-6H3,(H,31,36)(H,32,37)(H,33,35)/t23-,24-,25+/m0/s1
InChIKey
NLFFAUCKMYMCIL-CCDWMCETSA-N
Compound name
benzyl N-[(2S,3R)-4-[[(2R)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.32025 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.32753 230.1
[M+Na]+ 548.30947 226.1
[M-H]- 524.31297 232.9
[M+NH4]+ 543.35407 233.2
[M+K]+ 564.28341 225.4
[M+H-H2O]+ 508.31751 220.8
[M+HCOO]- 570.31845 243.2
[M+CH3COO]- 584.33410 252.3
[M+Na-2H]- 546.29492 227.2
[M]+ 525.31970 230.6
[M]- 525.32080 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

literature stripe

Patent stripe

No patent data available for this compound.