CID 164251

N,n-dimethylpradimicin e

Structural Information

Molecular Formula
C40H44N2O18
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C
InChI
InChI=1S/C40H44N2O18/c1-12-6-18-25(32(51)22(12)38(55)41-10-21(45)46)24-16(9-17-26(33(24)52)29(48)15-7-14(56-5)8-19(43)23(15)28(17)47)30(49)36(18)59-40-35(54)37(27(42(3)4)13(2)58-40)60-39-34(53)31(50)20(44)11-57-39/h6-9,13,20,27,30-31,34-37,39-40,43-44,49-54H,10-11H2,1-5H3,(H,41,55)(H,45,46)
InChIKey
UKUPYHQDSAALDA-UHFFFAOYSA-N
Compound name
2-[[5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2589 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.26618 276.3
[M+Na]+ 863.24812 278.5
[M+NH4]+ 858.29272 278.5
[M+K]+ 879.22206 283.3
[M-H]- 839.25162 273.5
[M+Na-2H]- 861.23357 299.5
[M]+ 840.25835 277.1
[M]- 840.25945 277.1
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.