CID 9808181

230961-21-4

Structural Information

Molecular Formula
C35H44N2O5
SMILES
CC1=C(C=CC(=C1)CCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](COC)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C35H44N2O5/c1-24-21-25(19-20-29(24)26-14-8-6-9-15-26)13-12-18-28(22-31(38)39)33(40)37-32(35(2,3)4)34(41)36-30(23-42-5)27-16-10-7-11-17-27/h6-11,14-17,19-21,28,30,32H,12-13,18,22-23H2,1-5H3,(H,36,41)(H,37,40)(H,38,39)/t28-,30-,32-/m1/s1
InChIKey
NSMABJUGSNPHMN-BHYWQNONSA-N
Compound name
(3R)-3-[[(2S)-1-[[(1S)-2-methoxy-1-phenylethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

572.325 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.33228 243.0
[M+Na]+ 595.31422 250.1
[M+NH4]+ 590.35882 245.0
[M+K]+ 611.28816 245.6
[M-H]- 571.31772 246.1
[M+Na-2H]- 593.29967 247.4
[M]+ 572.32445 244.5
[M]- 572.32555 244.5
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