CID 196129

Maduramicin

Structural Information

Molecular Formula
C47H80O17
SMILES
C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)O[C@@H]7C[C@@H]([C@H]([C@@H](O7)C)OC)OC)(C)O)C
InChI
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1
InChIKey
RWVUEZAROXKXRT-VQLSFVLHSA-N
Compound name
2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

109
References

2186
Patents

916.53955 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.54683 285.5
[M+Na]+ 939.52877 281.7
[M+NH4]+ 934.57337 283.1
[M+K]+ 955.50271 290.5
[M-H]- 915.53227 277.1
[M+Na-2H]- 937.51422 296.7
[M]+ 916.53900 281.9
[M]- 916.54010 281.9
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