CID 172407

Antibiotic 6016

Structural Information

Molecular Formula
C46H78O16
SMILES
CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C(=O)O)O)O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C
InChI
InChI=1S/C46H78O16/c1-22-17-23(2)44(9,50)61-38(22)32-14-13-31(56-32)35-20-36(57-37-16-15-30(52-10)28(7)55-37)41(58-35)43(8)21-24(3)46(62-43)26(5)34(53-11)19-29(59-46)18-33-25(4)39(54-12)27(6)45(51,60-33)40(47)42(48)49/h22-41,47,50-51H,13-21H2,1-12H3,(H,48,49)
InChIKey
AINDPXHXPBFFDG-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[2-hydroxy-6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-3,5-dimethyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

886.529 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.53628 284.5
[M+Na]+ 909.51822 281.2
[M+NH4]+ 904.56282 282.2
[M+K]+ 925.49216 289.7
[M-H]- 885.52172 276.1
[M+Na-2H]- 907.50367 295.7
[M]+ 886.52845 281.0
[M]- 886.52955 281.0
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