CID 6449341

8-o-linoleoyl-14-anisoylaconine

Structural Information

Molecular Formula
C51H77NO12
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC12C3C(CC(C3OC(=O)C4=CC=C(C=C4)OC)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)CC)OC)COC)O)OC
InChI
InChI=1S/C51H77NO12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(54)64-51-39-35(30-49(57,46(62-7)44(51)55)45(39)63-47(56)33-25-27-34(59-4)28-26-33)50-37(60-5)29-36(53)48(32-58-3)31-52(9-2)43(50)40(51)41(61-6)42(48)50/h13-14,16-17,25-28,35-37,39-46,53,55,57H,8-12,15,18-24,29-32H2,1-7H3/b14-13+,17-16+
InChIKey
JFKIYDBTLDAXBY-VLDVYECUSA-N
Compound name
[11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(9E,12E)-octadeca-9,12-dienoyl]oxy-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

0
References

0
Patents

895.54456 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.55184 302.4
[M+Na]+ 918.53378 306.6
[M-H]- 894.53728 299.6
[M+NH4]+ 913.57838 303.0
[M+K]+ 934.50772 298.6
[M+H-H2O]+ 878.54182 289.5
[M+HCOO]- 940.54276 303.6
[M+CH3COO]- 954.55841 311.9
[M+Na-2H]- 916.51923 312.0
[M]+ 895.54401 307.7
[M]- 895.54511 307.7
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.