CID 6437854

15(s)-15-methylprostaglandin e1

Structural Information

Molecular Formula
C21H36O5
SMILES
CCCCC[C@@](C)(/C=C/C1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
InChI
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17?,19-,21+/m1/s1
InChIKey
OMNFCPCBKCERJP-JGEGBOILSA-N
Compound name
7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

0
Patents

368.2563 Da
Monoisotopic Mass

3.4
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

No patent data available for this compound.