CID 9575592

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-butoxyimino-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-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C41H76N2O13
SMILES
CCCCO/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/C41H76N2O13/c1-15-17-18-51-42-31-22(3)20-39(9,48)36(56-38-32(44)28(43(12)13)19-23(4)52-38)25(6)33(55-30-21-40(10,50-14)35(46)27(8)53-30)26(7)37(47)54-29(16-2)41(11,49)34(45)24(31)5/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30?,32-,33+,34-,35+,36-,38+,39?,40-,41-/m1/s1
InChIKey
TXJFZLVENUKMRL-NBNQIECFSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-butoxyimino-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-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.5347 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.54198 279.3
[M+Na]+ 827.52392 283.3
[M-H]- 803.52742 275.8
[M+NH4]+ 822.56852 279.4
[M+K]+ 843.49786 265.3
[M+H-H2O]+ 787.53196 264.5
[M+HCOO]- 849.53290 280.5
[M+CH3COO]- 863.54855 306.5
[M+Na-2H]- 825.50937 309.9
[M]+ 804.53415 285.6
[M]- 804.53525 285.6
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.