CID 6326377

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

Structural Information

Molecular Formula
C39H51N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(24-27-11-5-4-6-12-27)34(43)26-30(37(45)41-36-32-14-8-7-13-29(32)25-35(36)44)23-28-15-17-31(18-16-28)47-22-21-42-19-9-10-20-42/h4-8,11-18,30,33-36,43-44H,9-10,19-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
KDBIGCDEYFYFCH-AIIVFDHXSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

657.3778 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.38508 254.0
[M+Na]+ 680.36702 247.1
[M-H]- 656.37052 261.1
[M+NH4]+ 675.41162 253.4
[M+K]+ 696.34096 245.0
[M+H-H2O]+ 640.37506 244.2
[M+HCOO]- 702.37600 261.8
[M+CH3COO]- 716.39165 270.3
[M+Na-2H]- 678.35247 245.8
[M]+ 657.37725 252.4
[M]- 657.37835 252.4
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