CID 481882

1,1-dimethylethyl-1-methyl-1-phenylethyl ester

Structural Information

Molecular Formula
C35H47N3O6
SMILES
CC(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)C3=CC=CC=C3)O)O
InChI
InChI=1S/C35H47N3O6/c1-34(2,3)43-32(41)37-28(21-25-15-9-6-10-16-25)30(39)23-36-24-31(40)29(22-26-17-11-7-12-18-26)38-33(42)44-35(4,5)27-19-13-8-14-20-27/h6-20,28-31,36,39-40H,21-24H2,1-5H3,(H,37,41)(H,38,42)/t28-,29-,30+,31+/m0/s1
InChIKey
TVXVZBJIMJHKFF-SYQUUIDJSA-N
Compound name
2-phenylpropan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-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

605.3465 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.35378 244.3
[M+Na]+ 628.33572 237.7
[M-H]- 604.33922 248.1
[M+NH4]+ 623.38032 242.4
[M+K]+ 644.30966 237.2
[M+H-H2O]+ 588.34376 233.4
[M+HCOO]- 650.34470 255.2
[M+CH3COO]- 664.36035 264.0
[M+Na-2H]- 626.32117 242.2
[M]+ 605.34595 244.0
[M]- 605.34705 244.0
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.