CID 465224

Chembl303444

Structural Information

Molecular Formula
C29H42N2O5
SMILES
CC(C)(C)OC(=O)N[C@H](CC[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)CC2=CC=CC=C2
InChI
InChI=1S/C29H42N2O5/c1-28(2,3)35-26(33)30-23(19-21-13-9-7-10-14-21)17-18-25(32)24(20-22-15-11-8-12-16-22)31-27(34)36-29(4,5)6/h7-16,23-25,32H,17-20H2,1-6H3,(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1
InChIKey
LDXVCSFYCITJFV-DSITVLBTSA-N
Compound name
tert-butyl N-[(2S,3S,6R)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylheptan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.3094 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.31668 225.3
[M+Na]+ 521.29862 222.7
[M-H]- 497.30212 228.2
[M+NH4]+ 516.34322 230.0
[M+K]+ 537.27256 221.5
[M+H-H2O]+ 481.30666 216.1
[M+HCOO]- 543.30760 238.4
[M+CH3COO]- 557.32325 243.9
[M+Na-2H]- 519.28407 223.0
[M]+ 498.30885 227.4
[M]- 498.30995 227.4
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.