CID 122684

N,n-dimethylpradimicin c

Structural Information

Molecular Formula
C41H46N2O18
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=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/C41H46N2O18/c1-12-7-19-25(32(50)22(12)38(54)42-13(2)39(55)56)24-17(10-18-26(33(24)51)29(47)16-8-15(57-6)9-20(44)23(16)28(18)46)30(48)36(19)60-41-35(53)37(27(43(4)5)14(3)59-41)61-40-34(52)31(49)21(45)11-58-40/h7-10,13-14,21,27,30-31,34-37,40-41,44-45,48-53H,11H2,1-6H3,(H,42,54)(H,55,56)/t13?,14?,21?,27?,30-,31?,34?,35?,36-,37?,40?,41?/m0/s1
InChIKey
VMZLKUVXZLGMLL-IIOFOUJLSA-N
Compound name
2-[[(5S,6S)-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.27454 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.28182 287.9
[M+Na]+ 877.26376 291.0
[M-H]- 853.26726 287.8
[M+NH4]+ 872.30836 290.4
[M+K]+ 893.23770 285.7
[M+H-H2O]+ 837.27180 279.8
[M+HCOO]- 899.27274 291.1
[M+CH3COO]- 913.28839 293.8
[M+Na-2H]- 875.24921 316.6
[M]+ 854.27399 308.4
[M]- 854.27509 308.4
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.