CID 3079241

29-deoxy-29-methoxymutalomycin sodium salt

Structural Information

Molecular Formula
C42H72O12
SMILES
CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)C)C)O)C)C)C)(C)OC)C
InChI
InChI=1S/C42H72O12/c1-21-18-23(3)40(11,48-13)51-32(21)30-19-22(2)36(49-30)39(10)15-14-31(50-39)38(9)16-17-41(54-38)20-29(43)24(4)33(52-41)25(5)34-26(6)35(47-12)27(7)42(46,53-34)28(8)37(44)45/h21-36,43,46H,14-20H2,1-13H3,(H,44,45)
InChIKey
AMPTVUAQVQBWMT-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-methoxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.5024 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.50968 261.9
[M+Na]+ 791.49162 258.5
[M+NH4]+ 786.53622 259.5
[M+K]+ 807.46556 266.1
[M-H]- 767.49512 253.0
[M+Na-2H]- 789.47707 271.0
[M]+ 768.50185 257.9
[M]- 768.50295 257.9
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

No patent data available for this compound.