CID 5289155

Peridinin

Structural Information

Molecular Formula
C39H50O7
SMILES
C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O
InChI
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
InChIKey
UYRDHEJRPVSJFM-VSWVFQEASA-N
Compound name
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

137
References

5652
Patents

630.35565 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.36293 233.7
[M+Na]+ 653.34487 238.4
[M-H]- 629.34837 240.4
[M+NH4]+ 648.38947 239.8
[M+K]+ 669.31881 235.6
[M+H-H2O]+ 613.35291 234.1
[M+HCOO]- 675.35385 234.9
[M+CH3COO]- 689.36950 261.4
[M+Na-2H]- 651.33032 228.7
[M]+ 630.35510 238.9
[M]- 630.35620 238.9
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