CID 131839837

16-d1t-phytop

Structural Information

Molecular Formula
C18H30O5
SMILES
CC[C@@H](/C=C/[C@@H]1[C@@H]([C@H](CC1=O)O)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m0/s1
InChIKey
MUKVIZSNYWHGCM-LCKQXSNRSA-N
Compound name
8-[(1S,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 182.3
[M+Na]+ 349.19854 185.1
[M-H]- 325.20204 180.3
[M+NH4]+ 344.24314 196.1
[M+K]+ 365.17248 180.9
[M+H-H2O]+ 309.20658 176.6
[M+HCOO]- 371.20752 196.6
[M+CH3COO]- 385.22317 204.1
[M+Na-2H]- 347.18399 176.0
[M]+ 326.20877 182.5
[M]- 326.20987 182.5
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.