CID 78358554

8-deoxy-14-anisoylaconine

Structural Information

Molecular Formula
C33H47NO10
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC)OC)O)COC
InChI
InChI=1S/C33H47NO10/c1-7-34-14-31(15-39-2)19(35)12-20(41-4)33-18-13-32(38)28(44-30(37)16-8-10-17(40-3)11-9-16)21(18)22(24(36)29(32)43-6)23(27(33)34)25(42-5)26(31)33/h8-11,18-29,35-36,38H,7,12-15H2,1-6H3/t18-,19-,20+,21+,22+,23?,24-,25+,26-,27?,28-,29+,31+,32-,33?/m1/s1
InChIKey
QREMCOVNASILBS-QWJAHSAVSA-N
Compound name
[(2R,3S,4R,5R,6S,7R,8S,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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

617.32 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.32728 238.2
[M+Na]+ 640.30922 239.3
[M-H]- 616.31272 237.9
[M+NH4]+ 635.35382 250.9
[M+K]+ 656.28316 237.5
[M+H-H2O]+ 600.31726 230.9
[M+HCOO]- 662.31820 233.7
[M+CH3COO]- 676.33385 265.9
[M+Na-2H]- 638.29467 234.5
[M]+ 617.31945 244.4
[M]- 617.32055 244.4
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.