CID 5277647

Schembl14190650

Structural Information

Molecular Formula
C37H56N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2CCN(CC2)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H56N2O10/c1-3-4-5-8-11-14-28(40)15-12-9-6-7-10-13-16-31(37(48,36(46)47)26-33(41)42)34(43)38-32(35(44)45)25-27-17-19-29(20-18-27)49-30-21-23-39(2)24-22-30/h13,16-20,30-32,48H,3-12,14-15,21-26H2,1-2H3,(H,38,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t31-,32+,37+/m1/s1
InChIKey
QQRZUNZPYHCWNU-UIMXBIMJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]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

688.3935 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.40078 237.2
[M+Na]+ 711.38272 245.7
[M-H]- 687.38622 241.4
[M+NH4]+ 706.42732 245.4
[M+K]+ 727.35666 241.8
[M+H-H2O]+ 671.39076 237.6
[M+HCOO]- 733.39170 238.3
[M+CH3COO]- 747.40735 273.4
[M+Na-2H]- 709.36817 224.8
[M]+ 688.39295 234.5
[M]- 688.39405 234.5
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