CID 102026575

16-f1-phytop

Structural Information

Molecular Formula
C18H32O5
SMILES
CCC(/C=C/C1C(CC(C1CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
InChIKey
RQXBHXSBLSHCPO-ZHACJKMWSA-N
Compound name
8-[3,5-dihydroxy-2-[(E)-3-hydroxypent-1-enyl]cyclopentyl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

328.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23226 184.2
[M+Na]+ 351.21420 186.3
[M-H]- 327.21770 180.7
[M+NH4]+ 346.25880 197.3
[M+K]+ 367.18814 181.9
[M+H-H2O]+ 311.22224 178.6
[M+HCOO]- 373.22318 196.7
[M+CH3COO]- 387.23883 202.6
[M+Na-2H]- 349.19965 177.4
[M]+ 328.22443 183.2
[M]- 328.22553 183.2
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.