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 277.0
[M+Na]+ 939.52877 276.8
[M-H]- 915.53227 278.8
[M+NH4]+ 934.57337 278.9
[M+K]+ 955.50271 280.3
[M+H-H2O]+ 899.53681 276.5
[M+HCOO]- 961.53775 279.8
[M+CH3COO]- 975.55340 282.6
[M+Na-2H]- 937.51422 300.9
[M]+ 916.53900 282.0
[M]- 916.54010 282.0
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