CID 3077186

Pradimicin a methylamide

Structural Information

Molecular Formula
C41H47N3O17
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)NC)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/C41H47N3O17/c1-12-7-19-25(32(51)22(12)39(56)44-13(2)38(55)43-5)24-17(10-18-26(33(24)52)29(48)16-8-15(57-6)9-20(45)23(16)28(18)47)30(49)36(19)60-41-35(54)37(27(42-4)14(3)59-41)61-40-34(53)31(50)21(46)11-58-40/h7-10,13-14,21,27,30-31,34-37,40-42,45-46,49-54H,11H2,1-6H3,(H,43,55)(H,44,56)
InChIKey
VANOHTYKXIEDHU-UHFFFAOYSA-N
Compound name
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-N-[1-(methylamino)-1-oxopropan-2-yl]-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

853.2905 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.29778 278.6
[M+Na]+ 876.27972 281.0
[M+NH4]+ 871.32432 281.2
[M+K]+ 892.25366 285.0
[M-H]- 852.28322 276.1
[M+Na-2H]- 874.26517 301.8
[M]+ 853.28995 279.8
[M]- 853.29105 279.8
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

patents stripe