CID 6473721

Ambiosone

Structural Information

Molecular Formula
C47H73NO17
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H](CC[C@@H]([C@H](C[C@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)21-31(49)19-20-35(52)36(53)22-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28+,29-,30+,31-,32+,33-,34-,35-,36-,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
InChIKey
QPVXKIMLGZQSRP-GJTMZYOUSA-N
Compound name
(1R,3S,5S,8S,9S,11R,15S,16S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,8,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

182
References

0
Patents

923.48785 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.49513 302.5
[M+Na]+ 946.47707 302.8
[M+NH4]+ 941.52167 303.2
[M+K]+ 962.45101 306.3
[M-H]- 922.48057 297.2
[M+Na-2H]- 944.46252 320.2
[M]+ 923.48730 302.1
[M]- 923.48840 302.1
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.