CID 453532

Bdbm1281

Structural Information

Molecular Formula
C37H50N4O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)NCCCN(C)C)O
InChI
InChI=1S/C37H50N4O5/c1-37(2,3)46-36(45)39-31(25-28-18-11-7-12-19-28)32(42)26-30(24-27-16-9-6-10-17-27)34(43)40-33(29-20-13-8-14-21-29)35(44)38-22-15-23-41(4)5/h6-14,16-21,30-33,42H,15,22-26H2,1-5H3,(H,38,44)(H,39,45)(H,40,43)/t30-,31+,32+,33+/m1/s1
InChIKey
OTIFGJHFDLHKIS-GJBCSVNNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S)-2-[3-(dimethylamino)propylamino]-2-oxo-1-phenylethyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.3781 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.38538 255.4
[M+Na]+ 653.36732 247.5
[M-H]- 629.37082 261.2
[M+NH4]+ 648.41192 253.2
[M+K]+ 669.34126 247.6
[M+H-H2O]+ 613.37536 243.3
[M+HCOO]- 675.37630 269.2
[M+CH3COO]- 689.39195 277.2
[M+Na-2H]- 651.35277 249.8
[M]+ 630.37755 255.9
[M]- 630.37865 255.9
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.