CID 5277634

Schembl14190639

Structural Information

Molecular Formula
C38H48N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)C#N)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H48N2O10/c1-2-3-4-7-10-13-29(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)24-27-16-20-30(21-17-27)50-31-22-18-28(26-39)19-23-31/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
GUOSHMIFDLHTNZ-UHMQVWMGSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-cyanophenoxy)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

692.3309 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.33818 247.1
[M+Na]+ 715.32012 256.5
[M-H]- 691.32362 252.8
[M+NH4]+ 710.36472 255.5
[M+K]+ 731.29406 252.0
[M+H-H2O]+ 675.32816 247.5
[M+HCOO]- 737.32910 247.4
[M+CH3COO]- 751.34475 275.8
[M+Na-2H]- 713.30557 237.3
[M]+ 692.33035 243.8
[M]- 692.33145 243.8
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