CID 6326379

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-[2-[n,n-bis(2-methoxyethyl)amino]ethoxy]phenyl]methyl]hexanamide

Structural Information

Molecular Formula
C41H57N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN(CCOC)CCOC)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C41H57N3O8/c1-41(2,3)52-40(48)42-35(26-29-11-7-6-8-12-29)36(45)28-32(39(47)43-38-34-14-10-9-13-31(34)27-37(38)46)25-30-15-17-33(18-16-30)51-24-21-44(19-22-49-4)20-23-50-5/h6-18,32,35-38,45-46H,19-28H2,1-5H3,(H,42,48)(H,43,47)/t32-,35+,36+,37-,38+/m1/s1
InChIKey
OFDNMZCEWPWCDP-MKWZCKROSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

719.41455 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.42183 272.5
[M+Na]+ 742.40377 264.4
[M-H]- 718.40727 277.9
[M+NH4]+ 737.44837 269.2
[M+K]+ 758.37771 265.5
[M+H-H2O]+ 702.41181 261.3
[M+HCOO]- 764.41275 283.2
[M+CH3COO]- 778.42840 288.6
[M+Na-2H]- 740.38922 265.7
[M]+ 719.41400 278.3
[M]- 719.41510 278.3
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.