CID 5277674

(2s)-2-[(e,1s)-1-[[(1s)-1-[[4-(7,7-dimethylocta-2,5-diynoxy)phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]-2-hydroxy-butanedioic acid

Structural Information

Molecular Formula
C41H57NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC#CCC#CC(C)(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C41H57NO10/c1-5-6-7-10-15-20-32(43)21-16-11-8-9-12-17-22-34(41(51,39(49)50)30-36(44)45)37(46)42-35(38(47)48)29-31-23-25-33(26-24-31)52-28-19-14-13-18-27-40(2,3)4/h17,22-26,34-35,51H,5-13,15-16,20-21,28-30H2,1-4H3,(H,42,46)(H,44,45)(H,47,48)(H,49,50)/b22-17+/t34-,35+,41+/m1/s1
InChIKey
YPJLHOXVPDBWGH-PVBYCSAASA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(7,7-dimethylocta-2,5-diynoxy)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

0
Patents

723.39825 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.40553 290.1
[M+Na]+ 746.38747 293.8
[M-H]- 722.39097 292.8
[M+NH4]+ 741.43207 295.9
[M+K]+ 762.36141 294.9
[M+H-H2O]+ 706.39551 287.8
[M+HCOO]- 768.39645 287.1
[M+CH3COO]- 782.41210 268.9
[M+Na-2H]- 744.37292 281.2
[M]+ 723.39770 289.5
[M]- 723.39880 289.5
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

No patent data available for this compound.