CID 11814034

Oscillol

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](O)C(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](O)C(O)(C)C)\C)\C
InChI
InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m1/s1
InChIKey
FREWEFHGNSZGSU-GABTXSFTSA-N
Compound name
(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

600.41785 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 224.4
[M+Na]+ 623.40707 234.3
[M-H]- 599.41057 228.5
[M+NH4]+ 618.45167 233.5
[M+K]+ 639.38101 238.4
[M+H-H2O]+ 583.41511 220.7
[M+HCOO]- 645.41605 219.4
[M+CH3COO]- 659.43170 253.4
[M+Na-2H]- 621.39252 215.6
[M]+ 600.41730 222.0
[M]- 600.41840 222.0
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