CID 6474373

4-nitropradimicin a

Structural Information

Molecular Formula
C40H43N3O20
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+](=O)[O-])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/C40H43N3O20/c1-10-19(37(54)42-11(2)38(55)56)31(50)23-21-15(8-16-22(32(21)51)28(47)14-6-13(59-5)7-17(44)20(14)27(16)46)29(48)35(24(23)26(10)43(57)58)62-40-34(53)36(25(41-4)12(3)61-40)63-39-33(52)30(49)18(45)9-60-39/h6-8,11-12,18,25,29-30,33-36,39-41,44-45,48-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11-,12-,18-,25+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
OSZFLRIOMOPBSG-VRKWOFKVSA-N
Compound name
(2R)-2-[[(5S,6S)-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-4-nitro-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

885.244 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.25128 281.3
[M+Na]+ 908.23322 284.2
[M-H]- 884.23672 283.3
[M+NH4]+ 903.27782 285.3
[M+K]+ 924.20716 281.2
[M+H-H2O]+ 868.24126 275.8
[M+HCOO]- 930.24220 286.1
[M+CH3COO]- 944.25785 288.8
[M+Na-2H]- 906.21867 319.5
[M]+ 885.24345 311.9
[M]- 885.24455 311.9
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.