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
4
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 302.9
[M+Na]+ 922.49232 304.4
[M-H]- 898.49582 299.4
[M+NH4]+ 917.53692 303.3
[M+K]+ 938.46626 297.4
[M+H-H2O]+ 882.50036 293.3
[M+HCOO]- 944.50130 303.8
[M+CH3COO]- 958.51695 306.2
[M+Na-2H]- 920.47777 325.4
[M]+ 899.50255 314.4
[M]- 899.50365 314.4
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.