CID 5479286

Bdbm1277

Structural Information

Molecular Formula
C32H47N3O7
SMILES
CC(C)[C@@H](C(=O)NCC(CO)O)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/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
InChIKey
AVKFJGHNZWYFBR-GQTPQPSSSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.34143 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.34871 242.4
[M+Na]+ 608.33065 234.9
[M-H]- 584.33415 241.8
[M+NH4]+ 603.37525 225.6
[M+K]+ 624.30459 236.1
[M+H-H2O]+ 568.33869 232.9
[M+HCOO]- 630.33963 250.9
[M+CH3COO]- 644.35528 261.2
[M+Na-2H]- 606.31610 233.8
[M]+ 585.34088 241.5
[M]- 585.34198 241.5
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.