CID 5278998

(4s)-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,5-dimethyl-benzoyl)amino]-4-phenyl-butanoyl]-n-[(1s)-indan-1-yl]-5,5-dimethyl-oxazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H39N3O6
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3COC([C@H]3C(=O)N[C@H]4CCC5=CC=CC=C45)(C)C)O
InChI
InChI=1S/C34H39N3O6/c1-20-16-25(21(2)28(38)17-20)31(40)36-27(18-22-10-6-5-7-11-22)29(39)33(42)37-19-43-34(3,4)30(37)32(41)35-26-15-14-23-12-8-9-13-24(23)26/h5-13,16-17,26-27,29-30,38-39H,14-15,18-19H2,1-4H3,(H,35,41)(H,36,40)/t26-,27-,29-,30+/m0/s1
InChIKey
PZDYKQLRBTWHGP-ZSEJKAPFSA-N
Compound name
(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-oxazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

585.2839 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29118 240.3
[M+Na]+ 608.27312 240.0
[M-H]- 584.27662 250.2
[M+NH4]+ 603.31772 244.2
[M+K]+ 624.24706 238.2
[M+H-H2O]+ 568.28116 232.0
[M+HCOO]- 630.28210 250.6
[M+CH3COO]- 644.29775 260.8
[M+Na-2H]- 606.25857 231.8
[M]+ 585.28335 239.5
[M]- 585.28445 239.5
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

patents stripe