CID 139594621

Fab 1a

Structural Information

Molecular Formula
C49H73NO14
SMILES
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC=O)OC)OC)\C)C
InChI
InChI=1S/C49H73NO14/c1-11-26(2)44-29(5)17-18-48(64-44)23-35-20-34(63-48)16-15-28(4)43(27(3)13-12-14-33-24-57-46-42(52)30(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-10)45(32(8)59-40)62-39-21-37(55-9)41(50-25-51)31(7)58-39/h12-15,17-19,25-27,29,31-32,34-46,52,54H,11,16,20-24H2,1-10H3,(H,50,51)/b13-12+,28-15+,33-14+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
InChIKey
CTOLTUCVXLWGDP-AUUJYYFLSA-N
Compound name
N-[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]formamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

899.5031 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.51038 298.7
[M+Na]+ 922.49232 297.2
[M+NH4]+ 917.53692 297.6
[M+K]+ 938.46626 304.4
[M-H]- 898.49582 292.2
[M+Na-2H]- 920.47777 313.3
[M]+ 899.50255 296.4
[M]- 899.50365 296.4
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.