CID 5283228

Iodovulone i

Structural Information

Molecular Formula
C21H29IO4
SMILES
CCCCC/C=C\C[C@]\1(C=C(C(=O)/C1=C/C=C\CCCC(=O)OC)I)O
InChI
InChI=1S/C21H29IO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1
InChIKey
WBVIHDHLOOPYQN-DJKWDOPVSA-N
Compound name
methyl (Z,7E)-7-[(2R)-2-hydroxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.11105 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.11833 201.8
[M+Na]+ 495.10027 200.2
[M-H]- 471.10377 196.0
[M+NH4]+ 490.14487 213.0
[M+K]+ 511.07421 200.3
[M+H-H2O]+ 455.10831 192.8
[M+HCOO]- 517.10925 215.6
[M+CH3COO]- 531.12490 219.7
[M+Na-2H]- 493.08572 186.1
[M]+ 472.11050 203.4
[M]- 472.11160 203.4
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.