CID 486507

357275-54-8

Structural Information

Molecular Formula
C37H48N4O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCC(NC4=O)O)O
InChI
InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29-,30-,31-,32?,34-/m0/s1
InChIKey
HECSHMHYHYDFLR-AILSMDFESA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

18
Patents

644.35736 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.36464 251.4
[M+Na]+ 667.34658 244.7
[M-H]- 643.35008 254.3
[M+NH4]+ 662.39118 244.4
[M+K]+ 683.32052 242.0
[M+H-H2O]+ 627.35462 238.7
[M+HCOO]- 689.35556 255.7
[M+CH3COO]- 703.37121 272.1
[M+Na-2H]- 665.33203 241.8
[M]+ 644.35681 246.6
[M]- 644.35791 246.6
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