CID 5481219

N-((1s,2r)-2-hydroxyindanyl)(4s,5s,2r)-5-[(tert-butoxy)carbonylamino]-2-{[4-(2,3-dioxobutoxy)phenyl]methyl}-4-hydroxy-6-phenylhexanamide

Structural Information

Molecular Formula
C37H44N2O8
SMILES
CC(=O)C(=O)COC1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C37H44N2O8/c1-23(40)33(43)22-46-28-16-14-25(15-17-28)18-27(35(44)39-34-29-13-9-8-12-26(29)20-32(34)42)21-31(41)30(19-24-10-6-5-7-11-24)38-36(45)47-37(2,3)4/h5-17,27,30-32,34,41-42H,18-22H2,1-4H3,(H,38,45)(H,39,44)/t27-,30+,31+,32-,34+/m1/s1
InChIKey
RVDAHGXSOVULRA-OMNLYPNUSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-(2,3-dioxobutoxy)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

0
References

0
Patents

644.30975 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.31703 252.2
[M+Na]+ 667.29897 246.9
[M-H]- 643.30247 257.5
[M+NH4]+ 662.34357 251.6
[M+K]+ 683.27291 247.0
[M+H-H2O]+ 627.30701 242.9
[M+HCOO]- 689.30795 261.3
[M+CH3COO]- 703.32360 270.7
[M+Na-2H]- 665.28442 244.8
[M]+ 644.30920 254.0
[M]- 644.31030 254.0
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.