CID 6436031

Prostalene

Structural Information

Molecular Formula
C22H36O5
SMILES
CCCCC[C@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC=C=CCCC(=O)OC)O)O)O
InChI
InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1
InChIKey
GNIYHUSSKSFYBD-MFZPGRHISA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

423
Patents

380.2563 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 197.7
[M+Na]+ 403.24552 201.6
[M+NH4]+ 398.29012 199.8
[M+K]+ 419.21946 199.2
[M-H]- 379.24902 193.2
[M+Na-2H]- 401.23097 193.8
[M]+ 380.25575 196.2
[M]- 380.25685 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

literature stripe

Patent stripe

patents stripe