CID 477608

Neoeuonymine

Structural Information

Molecular Formula
C36H45NO17
SMILES
C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23+,25+,26-,27+,28-,29+,30-,33-,34?,35+,36-/m0/s1
InChIKey
NKTOESKXBIEREY-RRFKVAGVSA-N
Compound name
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.26874 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.27602 251.8
[M+Na]+ 786.25796 252.7
[M-H]- 762.26146 250.4
[M+NH4]+ 781.30256 251.8
[M+K]+ 802.23190 237.9
[M+H-H2O]+ 746.26600 239.3
[M+HCOO]- 808.26694 253.5
[M+CH3COO]- 822.28259 257.2
[M+Na-2H]- 784.24341 267.3
[M]+ 763.26819 260.1
[M]- 763.26929 260.1
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.