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 224.5
[M+Na]+ 590.36636 233.3
[M+NH4]+ 585.41096 228.6
[M+K]+ 606.34030 230.6
[M-H]- 566.36986 237.7
[M+Na-2H]- 588.35181 225.4
[M]+ 567.37659 230.3
[M]- 567.37769 230.3
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.