CID 12960452

3,6-ditigloyloxytropan-7-ol

Structural Information

Molecular Formula
C18H27NO5
SMILES
C/C=C(\C)/C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)/C(=C/C)/C)O
InChI
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+
InChIKey
FRQMNJFBOJQRAQ-JMQWPVDRSA-N
Compound name
[6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.18893 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19621 181.6
[M+Na]+ 360.17815 185.8
[M-H]- 336.18165 180.8
[M+NH4]+ 355.22275 196.9
[M+K]+ 376.15209 183.5
[M+H-H2O]+ 320.18619 176.5
[M+HCOO]- 382.18713 192.5
[M+CH3COO]- 396.20278 211.6
[M+Na-2H]- 358.16360 175.8
[M]+ 337.18838 182.3
[M]- 337.18948 182.3
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.