CID 3012884

Allyl [(6r)-6-benzyloxyheptyl]-methyl-[?]carboxylate

Structural Information

Molecular Formula
C28H40N3O3
SMILES
CC1=C([C@@H]2CC[C@@H]3[N+]2=C(N1)N[C@@H](C3)CCCCC[C@@H](C)OCC4=CC=CC=C4)C(=O)OCC=C
InChI
InChI=1S/C28H39N3O3/c1-4-17-33-27(32)26-21(3)29-28-30-23(18-24-15-16-25(26)31(24)28)14-10-5-7-11-20(2)34-19-22-12-8-6-9-13-22/h4,6,8-9,12-13,20,23-25H,1,5,7,10-11,14-19H2,2-3H3,(H,29,30,32)/p+1/t20-,23-,24+,25+/m1/s1
InChIKey
PAECGDORCZWBNA-GATIMQMVSA-O
Compound name
prop-2-enyl (1S,4S,10R)-6-methyl-10-[(6R)-6-phenylmethoxyheptyl]-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

466.30698 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.31426 223.2
[M+Na]+ 489.29620 223.5
[M-H]- 465.29970 222.0
[M+NH4]+ 484.34080 229.0
[M+K]+ 505.27014 210.6
[M+H-H2O]+ 449.30424 214.8
[M+HCOO]- 511.30518 228.5
[M+CH3COO]- 525.32083 227.6
[M+Na-2H]- 487.28165 220.3
[M]+ 466.30643 220.8
[M]- 466.30753 220.8
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.