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 292.2
[M+Na]+ 922.47707 294.9
[M-H]- 898.48057 291.8
[M+NH4]+ 917.52167 292.7
[M+K]+ 938.45101 277.9
[M+H-H2O]+ 882.48511 275.1
[M+HCOO]- 944.48605 293.5
[M+CH3COO]- 958.50170 296.1
[M+Na-2H]- 920.46252 320.3
[M]+ 899.48730 302.7
[M]- 899.48840 302.7
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.