CID 6445460

Maridomycin ii

Structural Information

Molecular Formula
C42H69NO16
SMILES
CC1CC(C(C(C(CC(=O)OC(CC2C(O2)/C=C/C1O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O
InChI
InChI=1S/C42H69NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27-31,34-41,46,49-50H,14,16-20H2,1-11H3/b13-12+
InChIKey
WCTOMQRJHZLNHJ-OUKQBFOZSA-N
Compound name
[6-[6-[[(14E)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

843.4616 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.46888 291.4
[M+Na]+ 866.45082 290.5
[M+NH4]+ 861.49542 290.9
[M+K]+ 882.42476 294.3
[M-H]- 842.45432 285.1
[M+Na-2H]- 864.43627 309.8
[M]+ 843.46105 289.7
[M]- 843.46215 289.7
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

patents stripe