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 258.9
[M+Na]+ 777.47598 255.5
[M+NH4]+ 772.52058 256.5
[M+K]+ 793.44992 263.2
[M-H]- 753.47948 250.0
[M+Na-2H]- 775.46143 268.1
[M]+ 754.48621 255.0
[M]- 754.48731 255.0
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

No patent data available for this compound.