CID 5479412

145631-05-6

Structural Information

Molecular Formula
C34H40N2O6
SMILES
C1C[C@@H](COC1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27+,29+,30+,31-,32+/m1/s1
InChIKey
WHEAOWNCXPCPCE-QWELAOBGSA-N
Compound name
[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-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

1
References

0
Patents

572.28864 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.29592 233.2
[M+Na]+ 595.27786 227.3
[M-H]- 571.28136 241.2
[M+NH4]+ 590.32246 233.6
[M+K]+ 611.25180 225.5
[M+H-H2O]+ 555.28590 222.5
[M+HCOO]- 617.28684 242.2
[M+CH3COO]- 631.30249 254.4
[M+Na-2H]- 593.26331 227.5
[M]+ 572.28809 227.8
[M]- 572.28919 227.8
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.