CID 5277673

Schembl14190684

Structural Information

Molecular Formula
C41H61NO10
SMILES
CCCCCCCC#CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C41H61NO10/c1-3-5-7-9-10-13-17-21-29-52-34-27-25-32(26-28-34)30-36(39(47)48)42-38(46)35(41(51,40(49)50)31-37(44)45)24-20-16-12-11-15-19-23-33(43)22-18-14-8-6-4-2/h20,24-28,35-36,51H,3-16,18-19,22-23,29-31H2,1-2H3,(H,42,46)(H,44,45)(H,47,48)(H,49,50)/b24-20+/t35-,36+,41+/m1/s1
InChIKey
XICLWDZNMFOWMX-XGTBHCBTSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-dec-2-ynoxyphenyl)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

727.42957 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.43685 265.0
[M+Na]+ 750.41879 270.0
[M-H]- 726.42229 266.1
[M+NH4]+ 745.46339 271.6
[M+K]+ 766.39273 270.6
[M+H-H2O]+ 710.42683 263.3
[M+HCOO]- 772.42777 259.2
[M+CH3COO]- 786.44342 276.7
[M+Na-2H]- 748.40424 251.6
[M]+ 727.42902 262.7
[M]- 727.43012 262.7
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