CID 194151

Mutalomycin sodium

Structural Information

Molecular Formula
C41H70O12
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)O)C
InChI
InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)
InChIKey
WWEDNBWYGGJQOV-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-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

3
References

0
Patents

754.48676 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.49404 254.8
[M+Na]+ 777.47598 255.8
[M-H]- 753.47948 257.2
[M+NH4]+ 772.52058 257.2
[M+K]+ 793.44992 258.9
[M+H-H2O]+ 737.48402 251.1
[M+HCOO]- 799.48496 258.5
[M+CH3COO]- 813.50061 261.9
[M+Na-2H]- 775.46143 277.7
[M]+ 754.48621 262.5
[M]- 754.48731 262.5
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

No patent data available for this compound.