CID 135338044

Chembl4850315

Structural Information

Molecular Formula
C20H32O7
SMILES
C[C@@H]1CCCCCCCCC[C@@H]([C@@H](/C=C/C(=O)O1)OC(=O)CCC(=O)O)O
InChI
InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-16(21)17(11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11+/t15-,16+,17-/m1/s1
InChIKey
BIFVWXDCPBPZRB-UQEGLEONSA-N
Compound name
4-[[(3E,5R,6S,16R)-6-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-5-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

384.2148 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.22208 189.4
[M+Na]+ 407.20402 189.9
[M-H]- 383.20752 188.4
[M+NH4]+ 402.24862 194.8
[M+K]+ 423.17796 190.0
[M+H-H2O]+ 367.21206 186.5
[M+HCOO]- 429.21300 199.1
[M+CH3COO]- 443.22865 205.6
[M+Na-2H]- 405.18947 184.4
[M]+ 384.21425 182.1
[M]- 384.21535 182.1
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