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 286.9
[M+Na]+ 876.27972 289.9
[M-H]- 852.28322 285.8
[M+NH4]+ 871.32432 289.3
[M+K]+ 892.25366 286.4
[M+H-H2O]+ 836.28776 278.8
[M+HCOO]- 898.28870 290.0
[M+CH3COO]- 912.30435 292.7
[M+Na-2H]- 874.26517 316.9
[M]+ 853.28995 307.0
[M]- 853.29105 307.0
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