CID 9575594

(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-octoxyimino-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C45H84N2O13
SMILES
CCCCCCCCO/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/C45H84N2O13/c1-15-17-18-19-20-21-22-55-46-35-26(3)24-43(9,52)40(60-42-36(48)32(47(12)13)23-27(4)56-42)29(6)37(59-34-25-44(10,54-14)39(50)31(8)57-34)30(7)41(51)58-33(16-2)45(11,53)38(49)28(35)5/h26-34,36-40,42,48-50,52-53H,15-25H2,1-14H3/b46-35+/t26-,27-,28+,29+,30-,31+,32+,33-,34?,36-,37+,38-,39+,40-,42+,43?,44-,45-/m1/s1
InChIKey
GHHBLUPOTJLOCA-AHDYYRQRSA-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-octoxyimino-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

860.59735 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.60463 289.1
[M+Na]+ 883.58657 293.2
[M-H]- 859.59007 285.6
[M+NH4]+ 878.63117 289.2
[M+K]+ 899.56051 274.6
[M+H-H2O]+ 843.59461 274.1
[M+HCOO]- 905.59555 290.1
[M+CH3COO]- 919.61120 316.5
[M+Na-2H]- 881.57202 320.1
[M]+ 860.59680 295.6
[M]- 860.59790 295.6
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.