CID 10101992

Lonomycin a

Structural Information

Molecular Formula
C44H76O14
SMILES
C[C@@H]1[C@H](C[C@]2(CC[C@@](O2)(C)[C@H]3CC[C@@](O3)(C)[C@H]4[C@H]([C@H]([C@@H](O4)[C@@H]5[C@H]([C@@H]([C@H]([C@@](O5)(C)O)C)OC)C)OC)C)O[C@@H]1[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)O)O)C)OC)C)OC
InChI
InChI=1S/C44H76O14/c1-21-29(49-12)20-43(56-31(21)22(2)32-23(3)34(51-14)27(7)44(48,57-32)28(8)39(45)46)19-18-40(9,58-43)30-16-17-41(10,54-30)38-25(5)35(52-15)37(53-38)36-24(4)33(50-13)26(6)42(11,47)55-36/h21-38,47-48H,16-20H2,1-15H3,(H,45,46)/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,40+,41+,42+,43-,44-/m1/s1
InChIKey
BKZOUCVNTCLNFF-IGXZVFLKSA-N
Compound name
(2S)-2-[(2R,3R,4S,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

2974
Patents

828.5235 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.53078 260.2
[M+Na]+ 851.51272 261.5
[M-H]- 827.51622 263.3
[M+NH4]+ 846.55732 262.8
[M+K]+ 867.48666 262.7
[M+H-H2O]+ 811.52076 257.7
[M+HCOO]- 873.52170 264.1
[M+CH3COO]- 887.53735 267.3
[M+Na-2H]- 849.49817 284.5
[M]+ 828.52295 267.9
[M]- 828.52405 267.9
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

patents stripe