CID 5464391

Pradimicin b

Structural Information

Molecular Formula
C35H36N2O14
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=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
InChI
InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/t11-,12-,24+,27+,30+,31-,32+,35+/m1/s1
InChIKey
DHQWPIXFALDZDJ-LPEZYDJLSA-N
Compound name
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-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

7
References

122
Patents

708.2167 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.22398 258.7
[M+Na]+ 731.20592 263.2
[M-H]- 707.20942 257.4
[M+NH4]+ 726.25052 261.4
[M+K]+ 747.17986 257.2
[M+H-H2O]+ 691.21396 248.3
[M+HCOO]- 753.21490 262.8
[M+CH3COO]- 767.23055 266.2
[M+Na-2H]- 729.19137 285.1
[M]+ 708.21615 279.5
[M]- 708.21725 279.5
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

patents stripe