CID 21778312

Pyrrhoxathinol 5,8-furanoide

Structural Information

Molecular Formula
C37H46O5
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)C3C=C4[C@](O3)(C[C@H](CC4(C)C)O)C)/C
InChI
InChI=1S/C37H46O5/c1-24(15-16-31-26(3)18-27(38)21-35(31,4)5)13-11-9-10-12-14-25(2)17-29-19-30(34(40)41-29)32-20-33-36(6,7)22-28(39)23-37(33,8)42-32/h9-14,17,19-20,27-28,32,38-39H,18,21-23H2,1-8H3/b11-9+,12-10+,24-13+,25-14+,29-17-/t27-,28+,32?,37-/m1/s1
InChIKey
ZXVDYXHNDNZGKI-RDJWZEDXSA-N
Compound name
(5Z)-3-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.33453 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.34181 240.5
[M+Na]+ 593.32375 249.5
[M-H]- 569.32725 245.9
[M+NH4]+ 588.36835 250.6
[M+K]+ 609.29769 236.5
[M+H-H2O]+ 553.33179 231.0
[M+HCOO]- 615.33273 242.5
[M+CH3COO]- 629.34838 252.9
[M+Na-2H]- 591.30920 230.0
[M]+ 570.33398 234.4
[M]- 570.33508 234.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.