CID 163006719

(4s,5s)-4,5-dihydroxy-5-[(1s)-1-hydroxyheptadecyl]cyclopent-2-en-1-one

Structural Information

Molecular Formula
C22H40O4
SMILES
CCCCCCCCCCCCCCCC[C@@H]([C@@]1([C@H](C=CC1=O)O)O)O
InChI
InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22(26)20(24)17-18-21(22)25/h17-20,23-24,26H,2-16H2,1H3/t19-,20-,22-/m0/s1
InChIKey
BWKGMCPPKSWXJI-ONTIZHBOSA-N
Compound name
(4S,5S)-4,5-dihydroxy-5-[(1S)-1-hydroxyheptadecyl]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.29266 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.299936 196.9
[M+Na]+ 391.281878 198.8
[M-H]- 367.285384 194.3
[M+NH4]+ 386.326483 211.1
[M+K]+ 407.255818 193.7
[M+H-H2O]+ 351.289920 191.2
[M+HCOO]- 413.290861 211.7
[M+CH3COO]- 427.306511 212.9
[M+Na-2H]- 389.267326 192.7
[M]+ 368.29211142 200.6
[M]- 368.29320858 200.6
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.