CID 5311053

Cloprostenol

Structural Information

Molecular Formula
C22H29ClO6
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
InChIKey
VJGGHXVGBSZVMZ-QIZQQNKQSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1497
References

4430
Patents

424.16525 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17253 201.6
[M+Na]+ 447.15447 208.5
[M+NH4]+ 442.19907 204.7
[M+K]+ 463.12841 205.5
[M-H]- 423.15797 199.9
[M+Na-2H]- 445.13992 200.6
[M]+ 424.16470 201.7
[M]- 424.16580 201.7
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