CID 6480391

Schembl14190672

Structural Information

Molecular Formula
C36H47NO9
SMILES
CCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H47NO9/c1-2-3-4-12-17-29(38)18-13-7-5-6-8-14-19-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-26-20-22-28(23-21-26)27-15-10-9-11-16-27/h9-11,14-16,19-23,30-31,46H,2-8,12-13,17-18,24-25H2,1H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b19-14+/t30-,31+,36+/m1/s1
InChIKey
LSJBKJWYFJLNLQ-XDWUPIQDSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

637.3251 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.33238 217.6
[M+Na]+ 660.31432 227.0
[M-H]- 636.31782 221.0
[M+NH4]+ 655.35892 224.7
[M+K]+ 676.28826 221.8
[M+H-H2O]+ 620.32236 243.9
[M+HCOO]- 682.32330 218.7
[M+CH3COO]- 696.33895 263.2
[M+Na-2H]- 658.29977 243.8
[M]+ 637.32455 214.4
[M]- 637.32565 214.4
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

patents stripe