CID 6445435

Propionylmaridomycin ii

Structural Information

Molecular Formula
C45H73NO17
SMILES
CCC(=O)OC1/C=C/C2C(O2)CC(OC(=O)CC(C(C(C(CC1C)CC=O)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C
InChI
InChI=1S/C45H73NO17/c1-13-34(49)60-30-14-15-31-32(59-31)20-25(5)55-36(51)21-33(58-28(8)48)42(54-12)41(29(16-17-47)19-24(30)4)63-44-39(52)38(46(10)11)40(26(6)57-44)62-37-22-45(9,53)43(27(7)56-37)61-35(50)18-23(2)3/h14-15,17,23-27,29-33,37-44,52-53H,13,16,18-22H2,1-12H3/b15-14+
InChIKey
PJQCSAFBIGIBLR-CCEZHUSRSA-N
Compound name
[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-13-propanoyloxy-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

0
Patents

899.48785 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.49513 301.2
[M+Na]+ 922.47707 300.6
[M+NH4]+ 917.52167 301.0
[M+K]+ 938.45101 304.0
[M-H]- 898.48057 295.4
[M+Na-2H]- 920.46252 320.5
[M]+ 899.48730 299.9
[M]- 899.48840 299.9
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.