CID 5480380

4-aminopradimicin a

Structural Information

Molecular Formula
C40H45N3O18
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C(C(=C(C(=C25)N)C)C(=O)N[C@H](C)C(=O)O)O)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C40H45N3O18/c1-10-19(37(54)43-11(2)38(55)56)31(50)23-21-15(8-16-22(32(21)51)28(47)14-6-13(57-5)7-17(44)20(14)27(16)46)29(48)35(24(23)25(10)41)60-40-34(53)36(26(42-4)12(3)59-40)61-39-33(52)30(49)18(45)9-58-39/h6-8,11-12,18,26,29-30,33-36,39-40,42,44-45,48-53H,9,41H2,1-5H3,(H,43,54)(H,55,56)/t11-,12-,18-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
MJWIFCSOCJZNLP-KOIICSSNSA-N
Compound name
(2R)-2-[[(5S,6S)-4-amino-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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

855.26984 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.27712 285.4
[M+Na]+ 878.25906 288.5
[M-H]- 854.26256 284.5
[M+NH4]+ 873.30366 287.8
[M+K]+ 894.23300 285.5
[M+H-H2O]+ 838.26710 278.0
[M+HCOO]- 900.26804 288.5
[M+CH3COO]- 914.28369 291.2
[M+Na-2H]- 876.24451 315.7
[M]+ 855.26929 304.6
[M]- 855.27039 304.6
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.