CID 177649862

Chembl5590060

Structural Information

Molecular Formula
C21H28O4
SMILES
C1C=CC(=O)O[C@H]1CCC[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O
InChI
InChI=1S/C21H28O4/c22-18(11-5-4-10-17-8-2-1-3-9-17)16-19(23)12-6-13-20-14-7-15-21(24)25-20/h1-4,7-10,15,18-20,22-23H,5-6,11-14,16H2/b10-4+/t18-,19-,20-/m0/s1
InChIKey
MQAVYZZZMYYYDB-STMXXAKNSA-N
Compound name
(2S)-2-[(E,4S,6S)-4,6-dihydroxy-10-phenyldec-9-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 186.7
[M+Na]+ 367.18798 188.1
[M-H]- 343.19148 189.3
[M+NH4]+ 362.23258 196.5
[M+K]+ 383.16192 184.4
[M+H-H2O]+ 327.19602 178.3
[M+HCOO]- 389.19696 201.1
[M+CH3COO]- 403.21261 207.6
[M+Na-2H]- 365.17343 185.8
[M]+ 344.19821 185.6
[M]- 344.19931 185.6
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.