CID 91820045

20-deoxo-20-dihydrorosamicin

Structural Information

Molecular Formula
C31H53NO8
SMILES
CC[C@H]1C[C@H](C(=O)/C=C/C2(C(O2)[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O)CC)C)C)C
InChI
InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1
InChIKey
QBBYUEGIXAMUPX-RBVKXQQESA-N
Compound name
(2R,3R,7R,8S,9S,10S,12R,14E)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

567.37714 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.38442 231.0
[M+Na]+ 590.36636 235.9
[M-H]- 566.36986 238.1
[M+NH4]+ 585.41096 227.8
[M+K]+ 606.34030 238.3
[M+H-H2O]+ 550.37440 230.4
[M+HCOO]- 612.37534 234.4
[M+CH3COO]- 626.39099 258.6
[M+Na-2H]- 588.35181 223.4
[M]+ 567.37659 235.1
[M]- 567.37769 235.1
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.