CID 5327572

Bdbm1203

Structural Information

Molecular Formula
C35H44N4O6
SMILES
CC(=O)NCC1=CC=C(C=C1)CN[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C35H44N4O6/c1-22(40)36-20-24-14-16-25(17-15-24)21-37-31(33(43)39-30-27-13-9-8-12-26(27)19-29(30)41)32(42)28(18-23-10-6-5-7-11-23)38-34(44)45-35(2,3)4/h5-17,28-32,37,41-42H,18-21H2,1-4H3,(H,36,40)(H,38,44)(H,39,43)/t28-,29+,30-,31+,32+/m0/s1
InChIKey
JINBNBDWOWBTIS-KVUXJRKHSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-4-[[4-(acetamidomethyl)phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.3261 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33338 244.4
[M+Na]+ 639.31532 239.0
[M-H]- 615.31882 250.0
[M+NH4]+ 634.35992 244.9
[M+K]+ 655.28926 238.3
[M+H-H2O]+ 599.32336 234.8
[M+HCOO]- 661.32430 256.9
[M+CH3COO]- 675.33995 270.9
[M+Na-2H]- 637.30077 240.2
[M]+ 616.32555 242.9
[M]- 616.32665 242.9
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.