CID 5479284

Chembl95413

Structural Information

Molecular Formula
C31H45N3O6
SMILES
CC(C)[C@@H](C(=O)NCCO)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/C31H45N3O6/c1-21(2)27(29(38)32-16-17-35)34-28(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)33-30(39)40-31(3,4)5/h6-15,21,24-27,35-36H,16-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/t24-,25+,26+,27+/m1/s1
InChIKey
XSTOMTIANVBPAN-WKAQUBQDSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.3308 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.33808 237.7
[M+Na]+ 578.32002 231.6
[M-H]- 554.32352 238.6
[M+NH4]+ 573.36462 238.3
[M+K]+ 594.29396 231.7
[M+H-H2O]+ 538.32806 227.9
[M+HCOO]- 600.32900 248.7
[M+CH3COO]- 614.34465 257.3
[M+Na-2H]- 576.30547 230.5
[M]+ 555.33025 237.4
[M]- 555.33135 237.4
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.