CID 14734394

Tjn 505

Structural Information

Molecular Formula
C30H41NO7
SMILES
CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC
InChI
InChI=1S/C30H41NO7/c1-5-31-15-17-8-11-22(36-3)30-19(17)12-20(25(30)31)28(33)14-23(37-4)29(34)13-21(30)24(28)26(29)38-27(32)16-6-9-18(35-2)10-7-16/h6-7,9-10,17,19-26,33-34H,5,8,11-15H2,1-4H3
InChIKey
IRKIPQJILMFVEY-UHFFFAOYSA-N
Compound name
(11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

527.2883 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.29558 225.6
[M+Na]+ 550.27752 231.2
[M+NH4]+ 545.32212 236.3
[M+K]+ 566.25146 224.0
[M-H]- 526.28102 225.4
[M+Na-2H]- 548.26297 222.1
[M]+ 527.28775 226.4
[M]- 527.28885 226.4
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.