CID 446599

Schembl27177329

Structural Information

Molecular Formula
C41H78N2O15
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[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)NOCOCCOC)C)O)(C)O
InChI
InChI=1S/C41H78N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-36,38,42,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,31?,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
InChIKey
UVJCYAQLDLVTLD-CINSLYIESA-N
Compound name
(3R,4S,5S,6R,7R,9R,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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyamino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

838.5402 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.547476 283.0
[M+Na]+ 861.529418 286.4
[M-H]- 837.532924 279.2
[M+NH4]+ 856.574023 282.9
[M+K]+ 877.503358 269.1
[M+H-H2O]+ 821.537460 268.6
[M+HCOO]- 883.538401 283.9
[M+CH3COO]- 897.554051 286.9
[M+Na-2H]- 859.514866 313.5
[M]+ 838.53965142 287.4
[M]- 838.54074858 287.4
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

patents stripe