CID 9575591

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-propoxyimino-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C40H74N2O13
SMILES
CCCO/N=C/1\[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C
InChI
InChI=1S/C40H74N2O13/c1-15-17-50-41-30-21(3)19-38(9,47)35(55-37-31(43)27(42(12)13)18-22(4)51-37)24(6)32(54-29-20-39(10,49-14)34(45)26(8)52-29)25(7)36(46)53-28(16-2)40(11,48)33(44)23(30)5/h21-29,31-35,37,43-45,47-48H,15-20H2,1-14H3/b41-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29?,31-,32+,33-,34+,35-,37+,38?,39-,40-/m1/s1
InChIKey
KXHJXWAETIZHBQ-VKRCZPRRSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-propoxyimino-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.5191 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.52638 276.8
[M+Na]+ 813.50832 280.8
[M-H]- 789.51182 273.3
[M+NH4]+ 808.55292 277.0
[M+K]+ 829.48226 262.9
[M+H-H2O]+ 773.51636 262.2
[M+HCOO]- 835.51730 278.1
[M+CH3COO]- 849.53295 304.0
[M+Na-2H]- 811.49377 307.3
[M]+ 790.51855 283.1
[M]- 790.51965 283.1
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.