CID 5480378

4-bromopradimicin a

Structural Information

Molecular Formula
C40H43BrN2O18
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)Br)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/C40H43BrN2O18/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,9H2,1-5H3,(H,43,54)(H,55,56)/t11-,12-,18-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
ANBZRBNGTMXCMJ-KOIICSSNSA-N
Compound name
(2R)-2-[[(5S,6S)-4-bromo-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

918.16943 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.17671 291.0
[M+Na]+ 941.15865 294.2
[M-H]- 917.16215 290.2
[M+NH4]+ 936.20325 293.2
[M+K]+ 957.13259 289.5
[M+H-H2O]+ 901.16669 284.0
[M+HCOO]- 963.16763 293.8
[M+CH3COO]- 977.18328 296.3
[M+Na-2H]- 939.14410 317.3
[M]+ 918.16888 307.6
[M]- 918.16998 307.6
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.