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 233.3
[M+Na]+ 606.36122 237.5
[M-H]- 582.36472 239.0
[M+NH4]+ 601.40582 228.8
[M+K]+ 622.33516 239.9
[M+H-H2O]+ 566.36926 232.9
[M+HCOO]- 628.37020 235.4
[M+CH3COO]- 642.38585 259.3
[M+Na-2H]- 604.34667 225.8
[M]+ 583.37145 237.4
[M]- 583.37255 237.4
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.