CID 5277668

Schembl14190675

Structural Information

Molecular Formula
C37H53NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC#CCCC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H53NO10/c1-3-5-7-11-14-18-29(39)19-15-12-9-10-13-16-20-31(37(47,36(45)46)27-33(40)41)34(42)38-32(35(43)44)26-28-21-23-30(24-22-28)48-25-17-8-6-4-2/h16,20-24,31-32,47H,3-7,9-15,18-19,25-27H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-16+/t31-,32+,37+/m1/s1
InChIKey
DYSLGEGOBDTOCJ-QUCOPCNJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-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

671.36694 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.37422 252.7
[M+Na]+ 694.35616 258.3
[M-H]- 670.35966 255.1
[M+NH4]+ 689.40076 259.4
[M+K]+ 710.33010 257.5
[M+H-H2O]+ 654.36420 251.5
[M+HCOO]- 716.36514 248.5
[M+CH3COO]- 730.38079 267.2
[M+Na-2H]- 692.34161 240.8
[M]+ 671.36639 250.1
[M]- 671.36749 250.1
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