CID 466568

D4t & bms-pi

Structural Information

Molecular Formula
C36H54N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)CC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H54N4O8/c1-35(2,3)47-33(44)38-28(20-25-10-8-7-9-11-25)30(41)23-37-24-31(42)29(39-34(45)48-36(4,5)6)21-26-12-14-27(15-13-26)22-32(43)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
InChIKey
PZNLFEZWVUZQBT-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

670.39417 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.40145 256.1
[M+Na]+ 693.38339 247.0
[M-H]- 669.38689 258.6
[M+NH4]+ 688.42799 249.0
[M+K]+ 709.35733 249.8
[M+H-H2O]+ 653.39143 245.2
[M+HCOO]- 715.39237 260.2
[M+CH3COO]- 729.40802 276.2
[M+Na-2H]- 691.36884 251.7
[M]+ 670.39362 255.2
[M]- 670.39472 255.2
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

patents stripe