CID 15954269

Tert-butyl ((1s,2s)-1-benzyl-2-hydroxy-3-{(2s)-2-(4-hydroxybenzyl)-4-[(1r,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-3-oxo-2,3-dihydro-1h-pyrrol-2-yl}propyl)carbamate

Structural Information

Molecular Formula
C35H40N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3[C@@H](CC4=CC=CC=C34)O)CC5=CC=C(C=C5)O)O
InChI
InChI=1S/C35H40N2O6/c1-34(2,3)43-33(42)37-28(17-22-9-5-4-6-10-22)30(40)20-35(19-23-13-15-25(38)16-14-23)32(41)27(21-36-35)31-26-12-8-7-11-24(26)18-29(31)39/h4-16,21,28-31,36,38-40H,17-20H2,1-3H3,(H,37,42)/t28-,29+,30-,31+,35-/m0/s1
InChIKey
YSMDLBCKVHPWPM-YKOUUIPDSA-N
Compound name
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S)-4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-pyrrol-2-yl]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.28864 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.29592 239.7
[M+Na]+ 607.27786 239.5
[M-H]- 583.28136 246.5
[M+NH4]+ 602.32246 244.1
[M+K]+ 623.25180 235.0
[M+H-H2O]+ 567.28590 231.6
[M+HCOO]- 629.28684 248.2
[M+CH3COO]- 643.30249 251.1
[M+Na-2H]- 605.26331 234.1
[M]+ 584.28809 238.0
[M]- 584.28919 238.0
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

No patent data available for this compound.