CID 6479708

Schembl15095214

Structural Information

Molecular Formula
C44H53N3O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C44H53N3O6/c1-30(2)25-39(46-41(49)24-21-33-19-22-37(52-5)23-20-33)44(51)47-38(27-35-17-10-7-11-18-35)40(48)28-36(26-34-15-8-6-9-16-34)45-42(50)29-53-43-31(3)13-12-14-32(43)4/h6-24,30,36,38-40,48H,25-29H2,1-5H3,(H,45,50)(H,46,49)(H,47,51)/b24-21+/t36-,38-,39-,40-/m0/s1
InChIKey
RMACOTPGSPFNAK-NAUJJMHLSA-N
Compound name
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

719.39343 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.40071 277.8
[M+Na]+ 742.38265 269.9
[M-H]- 718.38615 284.8
[M+NH4]+ 737.42725 271.0
[M+K]+ 758.35659 268.0
[M+H-H2O]+ 702.39069 263.9
[M+HCOO]- 764.39163 289.1
[M+CH3COO]- 778.40728 290.8
[M+Na-2H]- 740.36810 267.2
[M]+ 719.39288 278.8
[M]- 719.39398 278.8
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