CID 5311394

Sq-30741

Structural Information

Molecular Formula
C23H38N2O5
SMILES
CCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H]2CC[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O2
InChI
InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/b7-5-/t17-,18+,19+,20-/m1/s1
InChIKey
OPZODFCEYJMBAM-OXVBEWKXSA-N
Compound name
(Z)-7-[(1S,2R,3R,4R)-3-[[[2-(heptanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

11
Patents

422.27808 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28536 208.2
[M+Na]+ 445.26730 208.8
[M+NH4]+ 440.31190 210.5
[M+K]+ 461.24124 208.7
[M-H]- 421.27080 205.8
[M+Na-2H]- 443.25275 201.6
[M]+ 422.27753 206.5
[M]- 422.27863 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe