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]+ 914.52602 306.8
[M+Na]+ 936.50796 308.1
[M-H]- 912.51146 304.3
[M+NH4]+ 931.55256 307.4
[M+K]+ 952.48190 300.2
[M+H-H2O]+ 896.51600 296.9
[M+HCOO]- 958.51694 307.8
[M+CH3COO]- 972.53259 310.1
[M+Na-2H]- 934.49341 329.9
[M]+ 913.51819 320.4
[M]- 913.51929 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.