CID 139594381

Mfb 1a

Structural Information

Molecular Formula
C50H75NO14
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)N(C)C=O)OC)OC)\C)C
InChI
InChI=1S/C50H75NO14/c1-12-27(2)45-30(5)18-19-49(65-45)24-36-21-35(64-49)17-16-29(4)44(28(3)14-13-15-34-25-58-47-43(53)31(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(33(8)60-41)63-40-22-38(56-10)42(32(7)59-40)51(9)26-52/h13-16,18-20,26-28,30,32-33,35-47,53,55H,12,17,21-25H2,1-11H3/b14-13+,29-16+,34-15+/t27-,28-,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47+,49+,50+/m0/s1
InChIKey
BNYCLYCAMIDELK-KAGJHICYSA-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]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

913.51874 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.526016 306.8
[M+Na]+ 936.507958 308.1
[M-H]- 912.511464 304.3
[M+NH4]+ 931.552563 307.4
[M+K]+ 952.481898 300.2
[M+H-H2O]+ 896.516000 296.9
[M+HCOO]- 958.516941 307.8
[M+CH3COO]- 972.532591 310.1
[M+Na-2H]- 934.493406 329.9
[M]+ 913.51819142 320.4
[M]- 913.51928858 320.4
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.