CID 6441607

39746-23-1

Structural Information

Molecular Formula
C22H38O5
SMILES
CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
InChI
InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,23-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18+,19-,20-/m1/s1
InChIKey
YMRWVEHSLXJOCD-SCOYTADVSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

147
Patents

382.2719 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.27918 198.0
[M+Na]+ 405.26112 200.9
[M+NH4]+ 400.30572 199.8
[M+K]+ 421.23506 199.8
[M-H]- 381.26462 193.0
[M+Na-2H]- 403.24657 193.3
[M]+ 382.27135 196.2
[M]- 382.27245 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