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

2
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 278.2
[M+Na]+ 909.51822 277.9
[M-H]- 885.52172 279.4
[M+NH4]+ 904.56282 280.1
[M+K]+ 925.49216 283.2
[M+H-H2O]+ 869.52626 277.5
[M+HCOO]- 931.52720 280.9
[M+CH3COO]- 945.54285 283.8
[M+Na-2H]- 907.50367 301.7
[M]+ 886.52845 283.7
[M]- 886.52955 283.7
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

No patent data available for this compound.