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
2
Annotation Hits

18
References

229
Patents

368.2563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 194.7
[M+Na]+ 391.24552 196.8
[M-H]- 367.24902 192.3
[M+NH4]+ 386.29012 207.0
[M+K]+ 407.21946 192.0
[M+H-H2O]+ 351.25356 189.3
[M+HCOO]- 413.25450 207.4
[M+CH3COO]- 427.27015 212.5
[M+Na-2H]- 389.23097 189.4
[M]+ 368.25575 196.2
[M]- 368.25685 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.