CID 6450950

20-deoxo-20-dipropylaminodesmycosin

Structural Information

Molecular Formula
C45H80N2O13
SMILES
CCCN(CCC)CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)O)N(C)C)O)C)O)CC)COC3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)/C)C
InChI
InChI=1S/C45H80N2O13/c1-13-19-47(20-14-2)21-18-31-23-27(5)33(48)17-16-26(4)22-32(25-56-45-43(55-12)42(54-11)39(52)30(8)58-45)35(15-3)59-36(50)24-34(49)28(6)41(31)60-44-40(53)37(46(9)10)38(51)29(7)57-44/h16-17,22,27-32,34-35,37-45,49,51-53H,13-15,18-21,23-25H2,1-12H3/b17-16+,26-22+/t27-,28+,29-,30-,31+,32-,34-,35-,37+,38+,39-,40-,41-,42-,43-,44+,45?/m1/s1
InChIKey
NDSOHKSDNXOJKK-UBVYWUEUSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(dipropylamino)ethyl]-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.56604 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.57332 315.4
[M+Na]+ 879.55526 318.5
[M-H]- 855.55876 312.1
[M+NH4]+ 874.59986 315.4
[M+K]+ 895.52920 302.6
[M+H-H2O]+ 839.56330 297.8
[M+HCOO]- 901.56424 315.6
[M+CH3COO]- 915.57989 319.1
[M+Na-2H]- 877.54071 343.4
[M]+ 856.56549 326.0
[M]- 856.56659 326.0
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.