CID 5906990

Pluramycin a

Structural Information

Molecular Formula
C43H52N2O11
SMILES
C/C=C/C1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3C)C(=O)C5=C(C4=O)C(=C(C=C5C6CC(C(C(O6)C)O)N(C)C)C7CC(C(C(O7)C)OC(=O)C)(C)N(C)C)O
InChI
InChI=1S/C43H52N2O11/c1-12-13-30-43(7,56-30)31-17-27(47)32-19(2)14-25-34(40(32)55-31)39(51)35-33(38(25)50)23(28-16-26(44(8)9)36(48)20(3)52-28)15-24(37(35)49)29-18-42(6,45(10)11)41(21(4)53-29)54-22(5)46/h12-15,17,20-21,26,28-30,36,41,48-49H,16,18H2,1-11H3/b13-12+
InChIKey
BQCHGWYGWQEMTJ-OUKQBFOZSA-N
Compound name
[4-(dimethylamino)-6-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

45
Patents

772.3571 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.36438 272.6
[M+Na]+ 795.34632 272.1
[M+NH4]+ 790.39092 272.6
[M+K]+ 811.32026 277.6
[M-H]- 771.34982 267.5
[M+Na-2H]- 793.33177 291.8
[M]+ 772.35655 271.2
[M]- 772.35765 271.2
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