CID 3077184

Pradimicin a dimethylamide hydrate

Structural Information

Molecular Formula
C42H49N3O17
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)N(C)C)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C42H49N3O17/c1-13-8-20-26(33(52)23(13)39(56)44-14(2)40(57)45(5)6)25-18(11-19-27(34(25)53)30(49)17-9-16(58-7)10-21(46)24(17)29(19)48)31(50)37(20)61-42-36(55)38(28(43-4)15(3)60-42)62-41-35(54)32(51)22(47)12-59-41/h8-11,14-15,22,28,31-32,35-38,41-43,46-47,50-55H,12H2,1-7H3,(H,44,56)
InChIKey
XRDGOJQMYMSYJP-UHFFFAOYSA-N
Compound name
N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.3062 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.31348 292.8
[M+Na]+ 890.29542 295.7
[M-H]- 866.29892 292.6
[M+NH4]+ 885.34002 295.3
[M+K]+ 906.26936 291.2
[M+H-H2O]+ 850.30346 284.2
[M+HCOO]- 912.30440 295.9
[M+CH3COO]- 926.32005 298.5
[M+Na-2H]- 888.28087 323.3
[M]+ 867.30565 314.9
[M]- 867.30675 314.9
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.