CID 5480379

10-iodopradimicin a

Structural Information

Molecular Formula
C40H43IN2O18
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=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=CC(=C(C(=C6C4=O)O)I)OC)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C40H43IN2O18/c1-10-6-16-21(30(49)19(10)37(54)43-11(2)38(55)56)20-13(7-14-22(31(20)50)27(46)15-8-18(57-5)24(41)32(51)23(15)26(14)45)28(47)35(16)60-40-34(53)36(25(42-4)12(3)59-40)61-39-33(52)29(48)17(44)9-58-39/h6-8,11-12,17,25,28-29,33-36,39-40,42,44,47-53H,9H2,1-5H3,(H,43,54)(H,55,56)/t11-,12-,17-,25+,28+,29+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
NIXPDWBFPTXORB-XWXRGQKZSA-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-10-iodo-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

966.1556 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.16288 293.8
[M+Na]+ 989.14482 296.9
[M-H]- 965.14832 292.9
[M+NH4]+ 984.18942 295.8
[M+K]+ 1005.1188 292.0
[M+H-H2O]+ 949.15286 286.5
[M+HCOO]- 1011.1538 296.5
[M+CH3COO]- 1025.1695 298.9
[M+Na-2H]- 987.13027 320.2
[M]+ 966.15505 309.8
[M]- 966.15615 309.8
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.