CID 3073405

L-lysyl pradimicin a

Structural Information

Molecular Formula
C46H56N4O19
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)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/C46H56N4O19/c1-15-10-22-29(36(57)26(15)43(62)49-16(2)42(61)50-23(44(63)64)8-6-7-9-47)28-20(13-21-30(37(28)58)33(54)19-11-18(65-5)12-24(51)27(19)32(21)53)34(55)40(22)68-46-39(60)41(31(48-4)17(3)67-46)69-45-38(59)35(56)25(52)14-66-45/h10-13,16-17,23,25,31,34-35,38-41,45-46,48,51-52,55-60H,6-9,14,47H2,1-5H3,(H,49,62)(H,50,61)(H,63,64)
InChIKey
DFPLMUPFTWZSTN-UHFFFAOYSA-N
Compound name
6-amino-2-[2-[[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-carbonyl]amino]propanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.3539 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.36118 298.2
[M+Na]+ 991.34312 301.5
[M+NH4]+ 986.38772 302.1
[M+K]+ 1007.3171 303.7
[M-H]- 967.34662 297.3
[M+Na-2H]- 989.32857 323.4
[M]+ 968.35335 301.0
[M]- 968.35445 301.0
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

No patent data available for this compound.