CID 101197061

1210740-88-7

Structural Information

Molecular Formula
C45H74N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](NC[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@](C(=O)[C@@H](O2)C)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)OCC4=CC=CC=C4)(C)O)C)C)O)(C)O
InChI
InChI=1S/C45H74N2O14/c1-14-33-45(10,53)37(48)29(6)46-23-25(2)21-43(8,52)39(27(4)35(28(5)40(50)58-33)59-34-22-44(9,54-13)38(49)30(7)57-34)61-41-36(32(47(11)12)20-26(3)56-41)60-42(51)55-24-31-18-16-15-17-19-31/h15-19,25-30,32-37,39,41,46,48,52-53H,14,20-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,37-,39-,41+,43-,44-,45-/m1/s1
InChIKey
FZYHOAWAXIJBNX-VIWOTYRRSA-N
Compound name
benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.514 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.52128 289.5
[M+Na]+ 889.50322 293.8
[M-H]- 865.50672 286.3
[M+NH4]+ 884.54782 289.5
[M+K]+ 905.47716 272.4
[M+H-H2O]+ 849.51126 271.5
[M+HCOO]- 911.51220 290.3
[M+CH3COO]- 925.52785 293.2
[M+Na-2H]- 887.48867 315.0
[M]+ 866.51345 298.7
[M]- 866.51455 298.7
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.