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

literature stripe

Patent stripe

patents stripe