CID 5479381

Bdbm885

Structural Information

Molecular Formula
C37H49N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN(C)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C37H49N3O6/c1-37(2,3)46-36(44)38-31(22-25-11-7-6-8-12-25)32(41)24-28(21-26-15-17-29(18-16-26)45-20-19-40(4)5)35(43)39-34-30-14-10-9-13-27(30)23-33(34)42/h6-18,28,31-34,41-42H,19-24H2,1-5H3,(H,38,44)(H,39,43)/t28-,31+,32+,33-,34+/m1/s1
InChIKey
QVYOSIVVMRNXJG-ZVGDERKOSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-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

1
Patents

631.3621 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.36938 253.6
[M+Na]+ 654.35132 248.2
[M-H]- 630.35482 260.1
[M+NH4]+ 649.39592 254.4
[M+K]+ 670.32526 247.7
[M+H-H2O]+ 614.35936 243.4
[M+HCOO]- 676.36030 265.5
[M+CH3COO]- 690.37595 273.8
[M+Na-2H]- 652.33677 247.5
[M]+ 631.36155 255.7
[M]- 631.36265 255.7
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

patents stripe