CID 3011021

Schembl6447745

Structural Information

Molecular Formula
C35H45N3O6
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H45N3O6/c1-24(2)30(38-33(41)43-23-27-19-13-8-14-20-27)32(40)36-28(21-25-15-9-6-10-16-25)31(39)29(22-26-17-11-7-12-18-26)37-34(42)44-35(3,4)5/h6-20,24,28-31,39H,21-23H2,1-5H3,(H,36,40)(H,37,42)(H,38,41)/t28?,29?,30-,31?/m0/s1
InChIKey
HZDGWTQOIZFBBB-PCQZLOAOSA-N
Compound name
tert-butyl N-[3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

603.3308 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33808 246.8
[M+Na]+ 626.32002 240.1
[M-H]- 602.32352 251.7
[M+NH4]+ 621.36462 245.3
[M+K]+ 642.29396 240.2
[M+H-H2O]+ 586.32806 235.4
[M+HCOO]- 648.32900 258.9
[M+CH3COO]- 662.34465 266.0
[M+Na-2H]- 624.30547 241.1
[M]+ 603.33025 246.8
[M]- 603.33135 246.8
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.