CID 9575596

(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-10-dodecoxyimino-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
C49H92N2O13
SMILES
CCCCCCCCCCCCO/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/C49H92N2O13/c1-15-17-18-19-20-21-22-23-24-25-26-59-50-39-30(3)28-47(9,56)44(64-46-40(52)36(51(12)13)27-31(4)60-46)33(6)41(63-38-29-48(10,58-14)43(54)35(8)61-38)34(7)45(55)62-37(16-2)49(11,57)42(53)32(39)5/h30-38,40-44,46,52-54,56-57H,15-29H2,1-14H3/b50-39+/t30-,31-,32+,33+,34-,35+,36+,37-,38?,40-,41+,42-,43+,44-,46+,47?,48-,49-/m1/s1
InChIKey
YAFVBRVPEGBORY-OHVWYAEISA-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-10-dodecoxyimino-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

916.6599 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.66718 298.7
[M+Na]+ 939.64912 302.9
[M-H]- 915.65262 295.4
[M+NH4]+ 934.69372 298.9
[M+K]+ 955.62306 283.8
[M+H-H2O]+ 899.65716 283.5
[M+HCOO]- 961.65810 299.5
[M+CH3COO]- 975.67375 326.3
[M+Na-2H]- 937.63457 330.2
[M]+ 916.65935 305.5
[M]- 916.66045 305.5
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.