CID 5479361

Bdbm1049

Structural Information

Molecular Formula
C39H52N2O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCOCOCCOC)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C39H52N2O8/c1-39(2,3)49-38(45)40-33(23-28-10-6-5-7-11-28)34(42)25-31(37(44)41-36-32-13-9-8-12-30(32)24-35(36)43)22-29-16-14-27(15-17-29)18-19-47-26-48-21-20-46-4/h5-17,31,33-36,42-43H,18-26H2,1-4H3,(H,40,45)(H,41,44)/t31-,33+,34+,35-,36+/m1/s1
InChIKey
XSAZXCCZKMWBKB-JSLQOGGJSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(2-methoxyethoxymethoxy)ethyl]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.3724 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.37968 263.3
[M+Na]+ 699.36162 257.0
[M-H]- 675.36512 267.9
[M+NH4]+ 694.40622 261.6
[M+K]+ 715.33556 256.5
[M+H-H2O]+ 659.36966 252.7
[M+HCOO]- 721.37060 273.2
[M+CH3COO]- 735.38625 275.3
[M+Na-2H]- 697.34707 256.9
[M]+ 676.37185 268.1
[M]- 676.37295 268.1
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.