CID 6480369

Schembl14190628

Structural Information

Molecular Formula
C38H51NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO9/c1-3-4-5-8-11-14-31(40)15-12-9-6-7-10-13-16-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-19-23-30(24-20-28)29-21-17-27(2)18-22-29/h13,16-24,32-33,48H,3-12,14-15,25-26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t32-,33+,38+/m1/s1
InChIKey
LWFKMYPFPHLQIU-GNDMAWBBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

665.3564 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.36368 225.2
[M+Na]+ 688.34562 234.1
[M-H]- 664.34912 228.3
[M+NH4]+ 683.39022 232.4
[M+K]+ 704.31956 230.2
[M+H-H2O]+ 648.35366 225.4
[M+HCOO]- 710.35460 225.6
[M+CH3COO]- 724.37025 270.1
[M+Na-2H]- 686.33107 214.1
[M]+ 665.35585 222.1
[M]- 665.35695 222.1
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.