CID 44257447

Neorautanol

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(C(CC2=CC3=C(C=C2O1)OCC4C3OC5=CC6=C(C=C45)OCO6)O)C
InChI
InChI=1S/C21H20O6/c1-21(2)19(22)4-10-3-12-15(6-14(10)27-21)23-8-13-11-5-17-18(25-9-24-17)7-16(11)26-20(12)13/h3,5-7,13,19-20,22H,4,8-9H2,1-2H3
InChIKey
CWGQQELECQFCDS-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),3,9,15,17(21),22-hexaen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 179.3
[M+Na]+ 391.11520 188.9
[M-H]- 367.11870 189.2
[M+NH4]+ 386.15980 194.8
[M+K]+ 407.08914 189.4
[M+H-H2O]+ 351.12324 175.1
[M+HCOO]- 413.12418 187.0
[M+CH3COO]- 427.13983 190.3
[M+Na-2H]- 389.10065 183.2
[M]+ 368.12543 183.8
[M]- 368.12653 183.9
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.