CID 9575598

(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-10-hexadecoxyimino-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
C53H100N2O13
SMILES
CCCCCCCCCCCCCCCCO/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/C53H100N2O13/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-63-54-43-34(3)32-51(9,60)48(68-50-44(56)40(55(12)13)31-35(4)64-50)37(6)45(67-42-33-52(10,62-14)47(58)39(8)65-42)38(7)49(59)66-41(16-2)53(11,61)46(57)36(43)5/h34-42,44-48,50,56-58,60-61H,15-33H2,1-14H3/b54-43+/t34-,35-,36+,37+,38-,39+,40+,41-,42?,44-,45+,46-,47+,48-,50+,51?,52-,53-/m1/s1
InChIKey
WIRNMJGAZXMRKD-LDLITOLKSA-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-10-hexadecoxyimino-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

972.72253 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.72981 308.3
[M+Na]+ 995.71175 312.6
[M-H]- 971.71525 305.1
[M+NH4]+ 990.75635 308.4
[M+K]+ 1011.6857 292.9
[M+H-H2O]+ 955.71979 292.8
[M+HCOO]- 1017.7207 308.9
[M+CH3COO]- 1031.7364 335.9
[M+Na-2H]- 993.69720 340.2
[M]+ 972.72198 315.3
[M]- 972.72308 315.3
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.