CID 131750871

Maduramicin a

Structural Information

Molecular Formula
C47H80O17
SMILES
CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7C(C(CC(O7)C)OC)OC)(C)O)C
InChI
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)
InChIKey
VVYPHUVLJAPZHM-UHFFFAOYSA-N
Compound name
2-[6-[1-[2-[5-[3-(3,4-dimethoxy-6-methyloxan-2-yl)oxy-5-(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
1
Annotation Hits

0
References

20
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

No literature data available for this compound.

Patent stripe

patents stripe