CID 49767971

L-methionine, n-[[[7-[2-hydroxy-3-[(1-methylethyl)(phenylmethyl)amino]propoxy]-2-naphthalenyl]oxy]acetyl]-, methyl ester

Structural Information

Molecular Formula
C31H40N2O6S
SMILES
CC(C)N(CC1=CC=CC=C1)CC(COC2=CC3=C(C=C2)C=CC(=C3)OCC(=O)N[C@@H](CCSC)C(=O)OC)O
InChI
InChI=1S/C31H40N2O6S/c1-22(2)33(18-23-8-6-5-7-9-23)19-26(34)20-38-27-12-10-24-11-13-28(17-25(24)16-27)39-21-30(35)32-29(14-15-40-4)31(36)37-3/h5-13,16-17,22,26,29,34H,14-15,18-21H2,1-4H3,(H,32,35)/t26?,29-/m0/s1
InChIKey
DHJTWEAQHHEOOJ-BTMGADRYSA-N
Compound name
methyl (2S)-2-[[2-[7-[3-[benzyl(propan-2-yl)amino]-2-hydroxypropoxy]naphthalen-2-yl]oxyacetyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2607 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.26798 239.0
[M+Na]+ 591.24992 236.2
[M-H]- 567.25342 243.1
[M+NH4]+ 586.29452 242.1
[M+K]+ 607.22386 234.5
[M+H-H2O]+ 551.25796 228.1
[M+HCOO]- 613.25890 249.2
[M+CH3COO]- 627.27455 259.8
[M+Na-2H]- 589.23537 234.4
[M]+ 568.26015 247.2
[M]- 568.26125 247.2
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.