CID 44257467

Neorautenanol

Structural Information

Molecular Formula
C21H18O6
SMILES
CC1(C=CC2=C(C3=C(C=C2O1)OCC4C3OC5=CC6=C(C=C45)OCO6)O)C
InChI
InChI=1S/C21H18O6/c1-21(2)4-3-10-14(27-21)7-17-18(19(10)22)20-12(8-23-17)11-5-15-16(25-9-24-15)6-13(11)26-20/h3-7,12,20,22H,8-9H2,1-2H3
InChIKey
NMOUYFFKLRGDSS-UHFFFAOYSA-N
Compound name
7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-2(11),3,5,9,15,17(21),22-heptaen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.11035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11763 178.6
[M+Na]+ 389.09957 189.3
[M-H]- 365.10307 189.0
[M+NH4]+ 384.14417 194.3
[M+K]+ 405.07351 189.7
[M+H-H2O]+ 349.10761 174.4
[M+HCOO]- 411.10855 187.7
[M+CH3COO]- 425.12420 190.2
[M+Na-2H]- 387.08502 183.4
[M]+ 366.10980 184.6
[M]- 366.11090 184.6
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.