CID 6436406

Misoprostol acid

Structural Information

Molecular Formula
C21H36O5
SMILES
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
InChI
InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
InChIKey
CNWGPXZGIIOYDL-MKYGPDKMSA-N
Compound name
7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

226
Patents

368.2563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.263576 194.7
[M+Na]+ 391.245518 196.8
[M-H]- 367.249024 192.3
[M+NH4]+ 386.290123 207.0
[M+K]+ 407.219458 192.0
[M+H-H2O]+ 351.253560 189.3
[M+HCOO]- 413.254501 207.4
[M+CH3COO]- 427.270151 212.5
[M+Na-2H]- 389.230966 189.4
[M]+ 368.25575142 196.2
[M]- 368.25684858 196.2
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