CID 3079243

29-deoxymutalomycin sodium salt

Structural Information

Molecular Formula
C41H70O11
SMILES
CC1CC(C(OC1C)C2CC(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
InChI
InChI=1S/C41H70O11/c1-20-17-21(2)32(47-28(20)9)30-18-22(3)36(48-30)39(11)14-13-31(49-39)38(10)15-16-40(52-38)19-29(42)23(4)33(50-40)24(5)34-25(6)35(46-12)26(7)41(45,51-34)27(8)37(43)44/h20-36,42,45H,13-19H2,1-12H3,(H,43,44)
InChIKey
ALSUDBKIXNPACX-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-6-[1-[7-hydroxy-2,8-dimethyl-2-[5-methyl-5-[3-methyl-5-(3,5,6-trimethyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-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

738.4918 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.49908 257.8
[M+Na]+ 761.48102 258.7
[M-H]- 737.48452 259.9
[M+NH4]+ 756.52562 260.2
[M+K]+ 777.45496 262.8
[M+H-H2O]+ 721.48906 253.8
[M+HCOO]- 783.49000 261.4
[M+CH3COO]- 797.50565 264.8
[M+Na-2H]- 759.46647 280.4
[M]+ 738.49125 265.9
[M]- 738.49235 265.9
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.