CID 495878

Nsc671451

Structural Information

Molecular Formula
C22H27NO5
SMILES
CC1=NC2=CC=CC=C2C(=C1)CC3C4C(C5C(O3)OC(O5)(C)C)OC(O4)(C)C
InChI
InChI=1S/C22H27NO5/c1-12-10-13(14-8-6-7-9-15(14)23-12)11-16-17-18(26-21(2,3)25-17)19-20(24-16)28-22(4,5)27-19/h6-10,16-20H,11H2,1-5H3
InChIKey
HDWJGUZZEXALAJ-UHFFFAOYSA-N
Compound name
2-methyl-4-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.18893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19621 190.6
[M+Na]+ 408.17815 200.5
[M-H]- 384.18165 201.8
[M+NH4]+ 403.22275 205.1
[M+K]+ 424.15209 201.6
[M+H-H2O]+ 368.18619 185.4
[M+HCOO]- 430.18713 200.1
[M+CH3COO]- 444.20278 201.6
[M+Na-2H]- 406.16360 192.4
[M]+ 385.18838 196.7
[M]- 385.18948 196.7
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.