CID 6917723

Rosaprostol

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCCC[C@H]1CCC([C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m0/s1
InChIKey
NMAOJFAMEOVURT-RTKIROINSA-N
Compound name
7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

1578
Patents

298.2508 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 179.9
[M+Na]+ 321.24002 182.2
[M-H]- 297.24352 178.8
[M+NH4]+ 316.28462 195.7
[M+K]+ 337.21396 178.2
[M+H-H2O]+ 281.24806 173.7
[M+HCOO]- 343.24900 195.9
[M+CH3COO]- 357.26465 202.3
[M+Na-2H]- 319.22547 175.6
[M]+ 298.25025 180.8
[M]- 298.25135 180.8
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