CID 466613

Bdbm1243

Structural Information

Molecular Formula
C32H39N3O5
SMILES
CC(C)(C)[C@@H](CC(=O)NC1=CC=CC=C1)C(=O)NC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H39N3O5/c1-32(2,3)26(20-29(37)34-25-17-11-6-12-18-25)30(38)33-21-28(36)27(19-23-13-7-4-8-14-23)35-31(39)40-22-24-15-9-5-10-16-24/h4-18,26-28,36H,19-22H2,1-3H3,(H,33,38)(H,34,37)(H,35,39)/t26-,27-,28+/m0/s1
InChIKey
YLIMGTGTLQYCAA-HZFUHODCSA-N
Compound name
benzyl N-[(2S,3R)-4-[[(2R)-2-(2-anilino-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

545.289 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.29628 233.1
[M+Na]+ 568.27822 228.5
[M-H]- 544.28172 238.6
[M+NH4]+ 563.32282 234.3
[M+K]+ 584.25216 226.5
[M+H-H2O]+ 528.28626 221.8
[M+HCOO]- 590.28720 248.1
[M+CH3COO]- 604.30285 254.5
[M+Na-2H]- 566.26367 230.6
[M]+ 545.28845 232.0
[M]- 545.28955 232.0
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.