CID 9575657

Gi-448

Structural Information

Molecular Formula
C48H86N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C48H86N2O14/c1-15-36-48(11,56)41(53)29(4)38(49-58-23-19-22-34-20-17-16-18-21-34)27(2)25-46(9,55)42(64-45-39(52)35(50(12)13)24-28(3)59-45)30(5)40(31(6)44(54)62-36)63-37-26-47(10,57-14)43(32(7)60-37)61-33(8)51/h27-32,34-37,39-43,45,52-53,55-56H,15-26H2,1-14H3/b49-38+/t27-,28-,29+,30+,31-,32+,35+,36-,37+,39-,40+,41-,42-,43+,45+,46?,47-,48-/m1/s1
InChIKey
SYKZQWUZDVANMW-FXMMUECYSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.6079 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.61518 306.0
[M+Na]+ 937.59712 309.0
[M-H]- 913.60062 303.2
[M+NH4]+ 932.64172 305.8
[M+K]+ 953.57106 290.3
[M+H-H2O]+ 897.60516 289.2
[M+HCOO]- 959.60610 306.3
[M+CH3COO]- 973.62175 308.8
[M+Na-2H]- 935.58257 336.6
[M]+ 914.60735 313.7
[M]- 914.60845 313.7
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

No patent data available for this compound.