CID 91820454

20-dihydrorosamicin

Structural Information

Molecular Formula
C31H53NO9
SMILES
CC[C@@H]1[C@H](C2C(O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CCO)C)C)C
InChI
InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1
InChIKey
GRMXJKDVOPKCDG-PJIGYSDQSA-N
Compound name
(2R,3R,7R,8S,9S,10R,12R,14E)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-10-(2-hydroxyethyl)-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

583.372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.37928 227.2
[M+Na]+ 606.36122 235.1
[M+NH4]+ 601.40582 230.4
[M+K]+ 622.33516 233.1
[M-H]- 582.36472 239.6
[M+Na-2H]- 604.34667 227.3
[M]+ 583.37145 232.5
[M]- 583.37255 232.5
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.