CID 6480376

Schembl14190646

Structural Information

Molecular Formula
C38H48N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)C#N)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H48N2O9/c1-2-3-4-7-10-13-31(41)14-11-8-5-6-9-12-15-32(38(49,37(47)48)25-34(42)43)35(44)40-33(36(45)46)24-27-16-20-29(21-17-27)30-22-18-28(26-39)19-23-30/h12,15-23,32-33,49H,2-11,13-14,24-25H2,1H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b15-12+/t32-,33+,38+/m1/s1
InChIKey
FVMUUUYYARDIPK-UHMQVWMGSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-cyanophenyl)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

676.336 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.34328 242.8
[M+Na]+ 699.32522 252.6
[M-H]- 675.32872 248.0
[M+NH4]+ 694.36982 250.5
[M+K]+ 715.29916 248.2
[M+H-H2O]+ 659.33326 252.7
[M+HCOO]- 721.33420 243.2
[M+CH3COO]- 735.34985 273.9
[M+Na-2H]- 697.31067 256.9
[M]+ 676.33545 239.0
[M]- 676.33655 239.0
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