CID 5277669

Schembl14190679

Structural Information

Molecular Formula
C36H51NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCCC#C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H51NO10/c1-3-5-7-10-13-17-28(38)18-14-11-8-9-12-15-19-30(36(46,35(44)45)26-32(39)40)33(41)37-31(34(42)43)25-27-20-22-29(23-21-27)47-24-16-6-4-2/h2,15,19-23,30-31,46H,3,5-14,16-18,24-26H2,1H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b19-15+/t30-,31+,36+/m1/s1
InChIKey
PELACOYVKFCHOP-PQYLKALASA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-pent-4-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

657.3513 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.35858 248.9
[M+Na]+ 680.34052 254.5
[M-H]- 656.34402 251.4
[M+NH4]+ 675.38512 255.5
[M+K]+ 696.31446 253.4
[M+H-H2O]+ 640.34856 247.7
[M+HCOO]- 702.34950 244.7
[M+CH3COO]- 716.36515 265.8
[M+Na-2H]- 678.32597 237.3
[M]+ 657.35075 246.3
[M]- 657.35185 246.3
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