CID 460474

Chembl140062

Structural Information

Molecular Formula
C31H47N3O7
SMILES
C[C@H](C(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)O
InChI
InChI=1S/C31H47N3O7/c1-21(35)31(5,6)41-29(39)34-25(18-23-15-11-8-12-16-23)27(37)20-32-19-26(36)24(17-22-13-9-7-10-14-22)33-28(38)40-30(2,3)4/h7-16,21,24-27,32,35-37H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t21-,24+,25+,26-,27-/m1/s1
InChIKey
SOCZUFBAHPKXRX-RETDVDAXSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(3R)-3-hydroxy-2-methylbutan-2-yl]oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.34143 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.34871 236.9
[M+Na]+ 596.33065 230.3
[M-H]- 572.33415 236.6
[M+NH4]+ 591.37525 236.2
[M+K]+ 612.30459 231.6
[M+H-H2O]+ 556.33869 227.7
[M+HCOO]- 618.33963 245.9
[M+CH3COO]- 632.35528 257.7
[M+Na-2H]- 594.31610 232.6
[M]+ 573.34088 237.0
[M]- 573.34198 237.0
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.