CID 492001

(2s)-n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[2-(2-methylphenoxy)acetyl]amino]-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C36H46N4O5
SMILES
CC1=CC=CC=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O
InChI
InChI=1S/C36H46N4O5/c1-25(2)34(40-20-12-19-37-36(40)44)35(43)38-29(21-27-14-6-4-7-15-27)23-31(41)30(22-28-16-8-5-9-17-28)39-33(42)24-45-32-18-11-10-13-26(32)3/h4-11,13-18,25,29-31,34,41H,12,19-24H2,1-3H3,(H,37,44)(H,38,43)(H,39,42)/t29-,30-,31-,34-/m0/s1
InChIKey
QSMKQSRZFQUYLU-MEROQGEASA-N
Compound name
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[2-(2-methylphenoxy)acetyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

614.3468 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35408 244.6
[M+Na]+ 637.33602 237.4
[M-H]- 613.33952 248.2
[M+NH4]+ 632.38062 239.0
[M+K]+ 653.30996 233.9
[M+H-H2O]+ 597.34406 231.4
[M+HCOO]- 659.34500 250.5
[M+CH3COO]- 673.36065 266.0
[M+Na-2H]- 635.32147 236.9
[M]+ 614.34625 238.9
[M]- 614.34735 238.9
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

patents stripe