CID 475699

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

Structural Information

Molecular Formula
C35H40N2O5
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=CC=C5)O
InChI
InChI=1S/C35H40N2O5/c1-34(2,3)42-33(41)37-28(18-23-12-6-4-7-13-23)30(39)21-35(20-24-14-8-5-9-15-24)32(40)27(22-36-35)31-26-17-11-10-16-25(26)19-29(31)38/h4-17,22,28-31,36,38-39H,18-21H2,1-3H3,(H,37,41)/t28-,29+,30-,31+,35-/m0/s1
InChIKey
FUGOGHRZNUQWQX-YKOUUIPDSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

568.2937 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.30098 238.2
[M+Na]+ 591.28292 237.9
[M-H]- 567.28642 245.9
[M+NH4]+ 586.32752 243.7
[M+K]+ 607.25686 232.8
[M+H-H2O]+ 551.29096 229.4
[M+HCOO]- 613.29190 248.0
[M+CH3COO]- 627.30755 249.3
[M+Na-2H]- 589.26837 232.8
[M]+ 568.29315 236.3
[M]- 568.29425 236.3
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

No patent data available for this compound.